[ CAS No. 1062368-24-4 ] {[proInfo.proName]}

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2D 3D

Structure of 1062368-24-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1062368-24-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1062368-24-4 ]

SDS Specification

Alternatived Products of [ 1062368-24-4 ]

Product Details of [ 1062368-24-4 ]

CAS No. :	1062368-24-4	MDL No. :	MFCD17392570
Formula :	C₂₅H₂₂N₆	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CDOVNWNANFFLFJ-UHFFFAOYSA-N
M.W :	406.48	Pubchem ID :	25195294
Synonyms :	DM-3189	Chemical Name :	4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline

Calculated chemistry of [ 1062368-24-4 ] Expand+

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	25
Fraction Csp3 :	0.16
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	130.52
TPSA :	58.35 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.32
Log Po/w (XLOGP3) :	3.31
Log Po/w (WLOGP) :	3.26
Log Po/w (MLOGP) :	2.9
Log Po/w (SILICOS-IT) :	3.37
Consensus Log Po/w :	3.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.84
Solubility :	0.00582 mg/ml ; 0.0000143 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.21
Solubility :	0.025 mg/ml ; 0.0000615 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.46
Solubility :	0.0000014 mg/ml ; 0.0000000034 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.05

Safety of [ 1062368-24-4 ]

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 [ 1062368-24-4 ]

* 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.

Upstream synthesis route of [ 1062368-24-4 ]
Downstream synthetic route of [ 1062368-24-4 ]

[ 1062368-24-4 ] Synthesis Path-Upstream 1~8

1
[ 1062368-23-3 ]
[ 1062368-24-4 ]

Yield	Reaction Conditions	Operation in experiment
86%	With hydrogen In methanol; dichloromethane at 20℃; for 4 h;	Next, 5percent Pd/C and 12 (20 mg, 0.37 mmol) in a mixture of MeOH (3 mL) and CH₂Cl₂ (2 mL) was de-gassed and then replaced under an atmosphere of <n="70"/>hydrogen at rt for 4 h. The reaction mixture was filtered and concentrated to give 13 (13 mg, 86percent). ¹H NMR (DMSOd₆) δ 9.75 (d, J= 2.2 Hz, I H), 9.40 (br.s, I H), 9.29 (d, J= 5.9 Hz, IH), 9.28 (d, J= 2.2 Hz, I H ), 9.07 (s, IH), 8.70 (d, J = 8.4 Hz, IH), 8.51 (d, J= 5.9 Hz, IH), 8.47 (d, J = 8.4 Hz, I H), 8.21 (t, J= 7.6 Hz, IH), 7.99 (t, J= 7.6 Hz, IH), 7.88 (d, J= 8.8 Hz, 2H), 7.19 (d, J = 8.8 Hz, 2H), 3.51 - 3.58 (m, 4H), 3.20 - 3.30 (m, 4H).

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 15, p. 4388 - 4392
[2] Patent: WO2009/114180, 2009, A1, . Location in patent: Page/Page column 68-69

2
[ 4363-93-3 ]
[ 1062368-24-4 ]