N5-(3-(7H-purin-6-yl)pyridin-2-yl)-N1-(4-chlorophenyl)-6-methylisoquinoline-1,5-diamine

Introduction

CAS No. :	1093100-40-3	MDL No. :	MFCD22571725
Formula :	C26H19ClN8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KKVYYGGCHJGEFJ-UHFFFAOYSA-N
M.W :	478.94	Pubchem ID :	44223999
Synonyms :	B-Raf inhibitor 1	Chemical Name :	N5-(3-(7H-purin-6-yl)pyridin-2-yl)-N1-(4-chlorophenyl)-6-methylisoquinoline-1,5-diamine

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	31
Fraction Csp3 :	0.04
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	139.28
TPSA :	104.3 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.78
Log Po/w (XLOGP3) :	5.62
Log Po/w (WLOGP) :	6.41
Log Po/w (MLOGP) :	3.14
Log Po/w (SILICOS-IT) :	4.86
Consensus Log Po/w :	4.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.68
Solubility :	0.000101 mg/ml ; 0.000000211 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.57
Solubility :	0.0000128 mg/ml ; 0.0000000267 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.6
Solubility :	0.0000000012 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.45

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:

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