N-(3,3-Dimethylindolin-6-yl)-2-((pyridin-4-ylmethyl)amino)nicotinamide

Introduction

CAS No. :	453562-69-1	MDL No. :	MFCD10567689
Formula :	C22H23N5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RAHBGWKEPAQNFF-UHFFFAOYSA-N
M.W :	373.45	Pubchem ID :	11667893
Synonyms :	AMG 706	Chemical Name :	N-(3,3-Dimethylindolin-6-yl)-2-((pyridin-4-ylmethyl)amino)nicotinamide

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.23
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	114.63
TPSA :	78.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.82
Log Po/w (XLOGP3) :	3.87
Log Po/w (WLOGP) :	2.94
Log Po/w (MLOGP) :	2.11
Log Po/w (SILICOS-IT) :	3.43
Consensus Log Po/w :	3.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.67
Solubility :	0.00793 mg/ml ; 0.0000212 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.22
Solubility :	0.00223 mg/ml ; 0.00000596 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.45
Solubility :	0.00000132 mg/ml ; 0.0000000035 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.96

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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