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

Introduction

CAS No. :	857876-30-3	MDL No. :	MFCD12407403
Formula :	C22H29N5O9P2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ONDPWWDPQDCQNJ-UHFFFAOYSA-N
M.W :	569.44	Pubchem ID :	16097729
Synonyms :	AMG 706 Diphosphate;AMG 706;Motesanib	Chemical Name :	N-(3,3-Dimethylindolin-6-yl)-2-((pyridin-4-ylmethyl)amino)nicotinamide diphosphate

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.23
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	6.0
Molar Refractivity :	128.89
TPSA :	166.51 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	2.01
Log Po/w (MLOGP) :	0.53
Log Po/w (SILICOS-IT) :	3.43
Consensus Log Po/w :	1.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.89
Solubility :	0.0605 mg/ml ; 0.000128 mol/l
Class :	Soluble
Log S (Ali) :	-4.9
Solubility :	0.006 mg/ml ; 0.0000127 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.45
Solubility :	0.00000166 mg/ml ; 0.0000000035 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.37

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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