2-((5-Chloro-2-((2-methoxy-4-(4-methylpiperazin-1-yl)phenyl)amino)pyrimidin-4-yl)amino)-N-methylbenz

Introduction

CAS No. :	761438-38-4	MDL No. :	MFCD23380589
Formula :	C23H28ClN7O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NURCYJBMLKNYHB-UHFFFAOYSA-N
M.W :	518.03	Pubchem ID :	66577032
Synonyms :		Chemical Name :	2-((5-Chloro-2-((2-methoxy-4-(4-methylpiperazin-1-yl)phenyl)amino)pyrimidin-4-yl)amino)-N-methylbenzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.3
Num. rotatable bonds :	8
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	144.78
TPSA :	120.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.11
Log Po/w (XLOGP3) :	4.0
Log Po/w (WLOGP) :	3.6
Log Po/w (MLOGP) :	1.62
Log Po/w (SILICOS-IT) :	1.15
Consensus Log Po/w :	2.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.42
Solubility :	0.00195 mg/ml ; 0.00000376 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.22
Solubility :	0.000309 mg/ml ; 0.000000597 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.87
Solubility :	0.00000702 mg/ml ; 0.0000000136 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.93

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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