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

Introduction

CAS No. :	2095433-94-4	MDL No. :	N/A
Formula :	C31H30Cl3N7O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AJTGQOACYBCREM-QVLKBJGCSA-N
M.W :	638.97	Pubchem ID :	129896819
Synonyms :	THZ1 Dihydrochloride;THZ1 2HCl	Chemical Name :	N-(3-((5-Chloro-4-(1H-indol-3-yl)pyrimidin-2-yl)amino)phenyl)-4-(4-(dimethylamino)but-2-enamido)benzamide dihydrochloride

Physicochemical Properties

Num. heavy atoms :	43
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 :	177.99
TPSA :	115.04 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.4
Log Po/w (WLOGP) :	7.55
Log Po/w (MLOGP) :	2.98
Log Po/w (SILICOS-IT) :	4.89
Consensus Log Po/w :	4.37

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-7.57
Solubility :	0.0000171 mg/ml ; 0.0000000268 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.61
Solubility :	0.00000157 mg/ml ; 0.0000000025 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.11
Solubility :	0.000000005 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.18

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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