2-((5-Chloro-2-((4-((4-methylpiperazin-1-yl)methyl)phenyl)amino)pyrimidin-4-yl)amino)-N,N-dimethylbe

Introduction

CAS No. :	1341200-45-0	MDL No. :	MFCD28502172
Formula :	C24H30ClN7O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YUAALFPUEOYPNX-UHFFFAOYSA-N
M.W :	516.06	Pubchem ID :	56839178
Synonyms :	TP-0903	Chemical Name :	2-((5-Chloro-2-((4-((4-methylpiperazin-1-yl)methyl)phenyl)amino)pyrimidin-4-yl)amino)-N,N-dimethylbenzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.33
Num. rotatable bonds :	8
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	147.44
TPSA :	102.08 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) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.42
Log Po/w (XLOGP3) :	3.93
Log Po/w (WLOGP) :	3.78
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	3.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.37
Solubility :	0.00221 mg/ml ; 0.00000429 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.77
Solubility :	0.00087 mg/ml ; 0.00000169 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.82
Solubility :	0.00000783 mg/ml ; 0.0000000152 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.88

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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