(E)-N-(3-((5-Chloro-4-(1H-indol-3-yl)pyrimidin-2-yl)amino)phenyl)-3-(4-(dimethylamino)but-2-enamido)

Introduction

CAS No. :	1604810-84-5	MDL No. :	MFCD28716099
Formula :	C31H28ClN7O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FONRCZUZCHXWBD-VGOFMYFVSA-N
M.W :	566.05	Pubchem ID :	78357763
Synonyms :		Chemical Name :	(E)-N-(3-((5-Chloro-4-(1H-indol-3-yl)pyrimidin-2-yl)amino)phenyl)-3-(4-(dimethylamino)but-2-enamido)benzamide

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	27
Fraction Csp3 :	0.1
Num. rotatable bonds :	11
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	164.06
TPSA :	115.04 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.88
Log Po/w (XLOGP3) :	4.8
Log Po/w (WLOGP) :	5.95
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	4.89
Consensus Log Po/w :	4.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.13
Solubility :	0.000415 mg/ml ; 0.000000733 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.95
Solubility :	0.0000638 mg/ml ; 0.000000113 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.11
Solubility :	0.0000000044 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.07

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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