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[ CAS No. 75090-52-7 ] {[proInfo.proName]}

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Chemical Structure| 75090-52-7
Chemical Structure| 75090-52-7
Structure of 75090-52-7 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations

Kitel, Radoslaw ; Surmiak, Ewa ; Borggrafe, Jan , et al. DOI: PubMed ID:

Abstract: Here, we report the fragment-based drug discovery of potent and selective fragments that disrupt the Spire2-FMN2 but not the Spire1-FMN2 interaction. Hit fragments were identified in a differential scanning fluorimetry-based screen of an inhouse library of 755 compounds and subsequently validated in multiple orthogonal biophys. assays, including fluorescence polarization, microscale thermophoresis, and 1H-15N HSQC NMR. Extensive structure-activity relationships combined with mol. docking followed by chem. optimization led to the discovery of compound 13, which exhibits micromolar potency and high ligand efficiency (LE = 0.38). Therefore, this fragment represents a validated starting point for the future development of selective chem. probes targeting the Spire2-FMN2 interaction.

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Product Details of [ 75090-52-7 ]

CAS No. :75090-52-7 MDL No. :MFCD02684221
Formula : C9H5BrClN Boiling Point : No data available
Linear Structure Formula :- InChI Key :JJUTYYVZDKDLBC-UHFFFAOYSA-N
M.W : 242.50 Pubchem ID :10800239
Synonyms :

Calculated chemistry of [ 75090-52-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.45
TPSA : 12.89 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.34
Log Po/w (XLOGP3) : 3.63
Log Po/w (WLOGP) : 3.65
Log Po/w (MLOGP) : 3.12
Log Po/w (SILICOS-IT) : 3.76
Consensus Log Po/w : 3.3

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.25
Solubility : 0.0137 mg/ml ; 0.0000566 mol/l
Class : Moderately soluble
Log S (Ali) : -3.59
Solubility : 0.0625 mg/ml ; 0.000258 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.17
Solubility : 0.00162 mg/ml ; 0.00000668 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.64

Safety of [ 75090-52-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 75090-52-7 ]

* 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 [ 75090-52-7 ]

[ 75090-52-7 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 75090-52-7 ]
  • [ 94050-90-5 ]
  • 2-{4-[(7-bromo-4-quinolinyl)oxy]phenoxy}propionic acid [ No CAS ]
  • 2
  • [ 208580-23-8 ]
  • [ 75090-52-7 ]
  • 3
  • [ 3325-11-9 ]
  • [ 75090-52-7 ]
  • N-(1H-benzo[d][1,2,3]triazol-5-yl)-7-(2-(4-methylpiperazin-1-yl)pyrimidin-5-yl)quinolin-4-amine formate [ No CAS ]
  • 4
  • [ 3325-11-9 ]
  • [ 75090-52-7 ]
  • N-(1H-benzo[d][1,2,3]triazol-5-yl)-7-bromoquinolin-4-amine [ No CAS ]
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