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[ CAS No. 71989-40-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 71989-40-7
Chemical Structure| 71989-40-7
Structure of 71989-40-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 71989-40-7 ]

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Product Details of [ 71989-40-7 ]

CAS No. :71989-40-7 MDL No. :MFCD00065682
Formula : C31H27NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :REHSJSKPWIOKIJ-LJAQVGFWSA-N
M.W : 493.55 Pubchem ID :14427834
Synonyms :

Calculated chemistry of [ 71989-40-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 37
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.16
Num. rotatable bonds : 11
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 140.64
TPSA : 84.86 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.38
Log Po/w (XLOGP3) : 6.11
Log Po/w (WLOGP) : 5.65
Log Po/w (MLOGP) : 4.06
Log Po/w (SILICOS-IT) : 5.59
Consensus Log Po/w : 4.96

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -6.5
Solubility : 0.000155 mg/ml ; 0.000000314 mol/l
Class : Poorly soluble
Log S (Ali) : -7.67
Solubility : 0.0000105 mg/ml ; 0.0000000212 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.94
Solubility : 0.0000000572 mg/ml ; 0.0000000001 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.45

Safety of [ 71989-40-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 71989-40-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 71989-40-7 ]

[ 71989-40-7 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 35661-39-3 ]
  • [ 122889-11-6 ]
  • [ 35661-38-2 ]
  • [ 71989-40-7 ]
  • Cbz-His-OH [ No CAS ]
  • [(R)-1-[(R)-1-{(R)-2-Benzyloxy-1-[(R)-1-((S)-1-carbamoyl-ethylcarbamoyl)-ethylcarbamoyl]-ethylcarbamoyl}-2-(4-benzyloxy-phenyl)-ethylcarbamoyl]-2-(1H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester [ No CAS ]
  • 2
  • [ 122889-11-6 ]
  • [ 35737-15-6 ]
  • [ 35661-38-2 ]
  • [ 71989-40-7 ]
  • Cbz-Ala-OH [ No CAS ]
  • {(R)-1-[(R)-1-{(R)-2-Benzyloxy-1-[(R)-1-((S)-1-carbamoyl-ethylcarbamoyl)-2-(1H-indol-3-yl)-ethylcarbamoyl]-ethylcarbamoyl}-2-(4-benzyloxy-phenyl)-ethylcarbamoyl]-ethyl}-carbamic acid benzyl ester [ No CAS ]
  • 3
  • [ 122889-11-6 ]
  • [ 35737-15-6 ]
  • [ 35661-38-2 ]
  • [ 71989-40-7 ]
  • Cbz-Cys(S-benzyl)-OH [ No CAS ]
  • {(S)-1-[(R)-1-{(R)-2-Benzyloxy-1-[(R)-1-((S)-1-carbamoyl-ethylcarbamoyl)-2-(1H-indol-3-yl)-ethylcarbamoyl]-ethylcarbamoyl}-2-(4-benzyloxy-phenyl)-ethylcarbamoyl]-2-mercapto-ethyl}-carbamic acid benzyl ester [ No CAS ]
  • 4
  • [ 122889-11-6 ]
  • [ 35737-15-6 ]
  • [ 35661-38-2 ]
  • [ 71989-40-7 ]
  • Cbz-Orn(N-Boc)-OH [ No CAS ]
  • {(R)-4-Amino-1-[(R)-1-{(R)-2-benzyloxy-1-[(R)-1-((S)-1-carbamoyl-ethylcarbamoyl)-2-(1H-indol-3-yl)-ethylcarbamoyl]-ethylcarbamoyl}-2-(4-benzyloxy-phenyl)-ethylcarbamoyl]-butyl}-carbamic acid benzyl ester [ No CAS ]
  • 5
  • [ 122889-11-6 ]
  • [ 35661-40-6 ]
  • [ 35661-38-2 ]
  • [ 71989-40-7 ]
  • Cbz-His-OH [ No CAS ]
  • [(R)-1-[(R)-1-{(R)-2-Benzyloxy-1-[(R)-1-((S)-1-carbamoyl-ethylcarbamoyl)-2-phenyl-ethylcarbamoyl]-ethylcarbamoyl}-2-(4-benzyloxy-phenyl)-ethylcarbamoyl]-2-(1H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester [ No CAS ]
  • 6
  • [ 122889-11-6 ]
  • [ 35737-15-6 ]
  • [ 35661-38-2 ]
  • [ 71989-40-7 ]
  • Cbz-Phe-OH [ No CAS ]
  • {(R)-1-[(R)-1-{(R)-2-Benzyloxy-1-[(R)-1-((S)-1-carbamoyl-ethylcarbamoyl)-2-(1H-indol-3-yl)-ethylcarbamoyl]-ethylcarbamoyl}-2-(4-benzyloxy-phenyl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid benzyl ester [ No CAS ]
  • 7
  • [ 122889-11-6 ]
  • [ 35737-15-6 ]
  • [ 35661-38-2 ]
  • [ 71989-40-7 ]
  • Cbz-His-OH [ No CAS ]
  • (S)-2-[(R)-2-{(R)-3-Benzyloxy-2-[(R)-2-[(R)-2-benzyloxycarbonylamino-3-(1H-imidazol-4-yl)-propionylamino]-3-(4-benzyloxy-phenyl)-propionylamino]-propionylamino}-3-(1H-indol-3-yl)-propionylamino]-propionic acid methyl ester [ No CAS ]
  • 8
  • [ 122889-11-6 ]
  • [ 35737-15-6 ]
  • [ 35661-38-2 ]
  • [ 71989-40-7 ]
  • Cbz-His-OH [ No CAS ]
  • (S)-2-[(R)-2-{(R)-3-Benzyloxy-2-[(R)-2-[(R)-2-benzyloxycarbonylamino-3-(1H-imidazol-4-yl)-propionylamino]-3-(4-benzyloxy-phenyl)-propionylamino]-propionylamino}-3-(1H-indol-3-yl)-propionylamino]-propionic acid [ No CAS ]
  • 9
  • [ 122889-11-6 ]
  • [ 35737-15-6 ]
  • [ 35661-38-2 ]
  • [ 71989-40-7 ]
  • Cbz-His-OH [ No CAS ]
  • [(R)-1-[(R)-1-{(R)-2-Benzyloxy-1-[(R)-1-((S)-1-hydrazinocarbonyl-ethylcarbamoyl)-2-(1H-indol-3-yl)-ethylcarbamoyl]-ethylcarbamoyl}-2-(4-benzyloxy-phenyl)-ethylcarbamoyl]-2-(1H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester [ No CAS ]
  • 10
  • [ 122889-11-6 ]
  • [ 35737-15-6 ]
  • [ 35661-38-2 ]
  • [ 71989-40-7 ]
  • Cbz-Trp-OH [ No CAS ]
  • [(R)-1-[(R)-1-{(R)-2-Benzyloxy-1-[(R)-1-((S)-1-carbamoyl-ethylcarbamoyl)-2-(1H-indol-3-yl)-ethylcarbamoyl]-ethylcarbamoyl}-2-(4-benzyloxy-phenyl)-ethylcarbamoyl]-2-(1H-indol-2-yl)-ethyl]-carbamic acid benzyl ester [ No CAS ]
  • 11
  • [ 122889-11-6 ]
  • [ 35661-38-2 ]
  • [ 71989-40-7 ]
  • [ 35737-15-6 ]
  • Cbz-His-OH [ No CAS ]
  • [(R)-1-[(R)-1-{(R)-2-Benzyloxy-1-[(S)-1-((S)-1-carbamoyl-ethylcarbamoyl)-2-(1H-indol-3-yl)-ethylcarbamoyl]-ethylcarbamoyl}-2-(4-benzyloxy-phenyl)-ethylcarbamoyl]-2-(1H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester [ No CAS ]
  • 12
  • [ 35661-39-3 ]
  • [ 122889-11-6 ]
  • [ 35737-15-6 ]
  • [ 71989-40-7 ]
  • Cbz-His-OH [ No CAS ]
  • [(R)-1-[(R)-1-{(R)-2-Benzyloxy-1-[(R)-1-((R)-1-carbamoyl-ethylcarbamoyl)-2-(1H-indol-3-yl)-ethylcarbamoyl]-ethylcarbamoyl}-2-(4-benzyloxy-phenyl)-ethylcarbamoyl]-2-(1H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester [ No CAS ]
  • 13
  • [ 122889-11-6 ]
  • [ 35737-15-6 ]
  • [ 35661-38-2 ]
  • [ 71989-40-7 ]
  • Cbz-His-OH [ No CAS ]
  • [(R)-1-[(R)-1-{(R)-2-Benzyloxy-1-[(R)-1-((S)-1-carbamoyl-ethylcarbamoyl)-2-(1H-indol-3-yl)-ethylcarbamoyl]-ethylcarbamoyl}-2-(4-benzyloxy-phenyl)-ethylcarbamoyl]-2-(1H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester [ No CAS ]
  • 14
  • [ 122889-11-6 ]
  • [ 35737-15-6 ]
  • [ 35661-38-2 ]
  • [ 71989-40-7 ]
  • Cbz-DHis-OH [ No CAS ]
  • [(S)-1-[(R)-1-{(R)-2-Benzyloxy-1-[(R)-1-((S)-1-carbamoyl-ethylcarbamoyl)-2-(1H-indol-3-yl)-ethylcarbamoyl]-ethylcarbamoyl}-2-(4-benzyloxy-phenyl)-ethylcarbamoyl]-2-(1H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester [ No CAS ]
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