2,6-Dimethylphenyl (2,4-dimethoxyphenyl)(2-((4-(4-methylpiperazin-1-yl)phenyl)amino)pyrimidin-4-yl)c

Introduction

CAS No. :	837422-57-8	MDL No. :	MFCD28138072
Formula :	C32H36N6O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NBTNHSGBRGTFJS-UHFFFAOYSA-N
M.W :	568.67	Pubchem ID :	11844351
Synonyms :	Dual LCK/SRC inhibitor;KIN001-112;KIN112	Chemical Name :	2,6-Dimethylphenyl (2,4-dimethoxyphenyl)(2-((4-(4-methylpiperazin-1-yl)phenyl)amino)pyrimidin-4-yl)carbamate

Physicochemical Properties

Num. heavy atoms :	42
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.28
Num. rotatable bonds :	10
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	171.8
TPSA :	92.29 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.4
Log Po/w (XLOGP3) :	5.9
Log Po/w (WLOGP) :	5.18
Log Po/w (MLOGP) :	3.46
Log Po/w (SILICOS-IT) :	3.52
Consensus Log Po/w :	4.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.85
Solubility :	0.0000811 mg/ml ; 0.000000143 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.61
Solubility :	0.0000139 mg/ml ; 0.0000000245 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.22
Solubility :	0.000000343 mg/ml ; 0.0000000006 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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