(E)-N-Methyl-2-((3-(2-(pyridin-2-yl)vinyl)-1H-indazol-6-yl)thio)benzamide

Introduction

CAS No. :	319460-85-0	MDL No. :	MFCD09837898
Formula :	C22H18N4OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RITAVMQDGBJQJZ-FMIVXFBMSA-N
M.W :	386.47	Pubchem ID :	6450551
Synonyms :	AG-013736	Chemical Name :	(E)-N-Methyl-2-((3-(2-(pyridin-2-yl)vinyl)-1H-indazol-6-yl)thio)benzamide

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.05
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	112.82
TPSA :	95.97 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	4.17
Log Po/w (WLOGP) :	4.42
Log Po/w (MLOGP) :	3.12
Log Po/w (SILICOS-IT) :	4.8
Consensus Log Po/w :	3.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.02
Solubility :	0.00367 mg/ml ; 0.0000095 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.89
Solubility :	0.000494 mg/ml ; 0.00000128 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.09
Solubility :	0.00000311 mg/ml ; 0.0000000081 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.11

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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