3-((3,5-Dimethyl-1H-pyrrol-2-yl)methylene)indolin-2-one

Introduction

CAS No. :	204005-46-9	MDL No. :	MFCD09763655
Formula :	C15H14N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WUWDLXZGHZSWQZ-WQLSENKSSA-N
M.W :	238.28	Pubchem ID :	5329098
Synonyms :	SU5416;NSC 696819;VEGFR 2 Kinase Inhibitor;Sugen 5416;Semaxanib	Chemical Name :	3-((3,5-Dimethyl-1H-pyrrol-2-yl)methylene)indolin-2-one

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.13
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	76.42
TPSA :	44.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	3.96
Consensus Log Po/w :	2.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.27
Solubility :	0.127 mg/ml ; 0.000534 mol/l
Class :	Soluble
Log S (Ali) :	-3.08
Solubility :	0.199 mg/ml ; 0.000836 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.43
Solubility :	0.000889 mg/ml ; 0.00000373 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.56

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

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