(2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phe

Introduction

CAS No. :	1197958-12-5	MDL No. :	MFCD23704187
Formula :	C26H34ClN6O2P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OVDSPTSBIQCAIN-UHFFFAOYSA-N
M.W :	529.01	Pubchem ID :	57390074
Synonyms :	AP26113;Brigatinib analog;AP26113-analog	Chemical Name :	(2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.38
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	153.55
TPSA :	92.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.65
Log Po/w (XLOGP3) :	4.83
Log Po/w (WLOGP) :	5.02
Log Po/w (MLOGP) :	2.77
Log Po/w (SILICOS-IT) :	2.96
Consensus Log Po/w :	4.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.0
Solubility :	0.000523 mg/ml ; 0.000000989 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.5
Solubility :	0.000166 mg/ml ; 0.000000313 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.72
Solubility :	0.00000101 mg/ml ; 0.0000000019 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.93

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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