341031-54-7 (Z)-N-(2-(Diethylamino)ethyl)-5-((5-fluoro-2-oxoindolin-3-ylidene)methyl)-2,4-dimethyl-1

Introduction

CAS No. :	341031-54-7	MDL No. :
Formula :	C26H33FN4O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LBWFXVZLPYTWQI-IPOVEDGCSA-N
M.W :	532.56	Pubchem ID :	6456015
Synonyms :	SU 11248 Malate;Sunitinib (malate);SU11248	Chemical Name :	(Z)-N-(2-(Diethylamino)ethyl)-5-((5-fluoro-2-oxoindolin-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide (S)-2-hydroxysuccinate

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.38
Num. rotatable bonds :	11
Num. H-bond acceptors :	9.0
Num. H-bond donors :	6.0
Molar Refractivity :	142.35
TPSA :	172.06 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-10.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.4
Log Po/w (XLOGP3) :	-0.98
Log Po/w (WLOGP) :	1.98
Log Po/w (MLOGP) :	0.47
Log Po/w (SILICOS-IT) :	4.77
Consensus Log Po/w :	1.93

Druglikeness

Lipinski :	3.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-2.01
Solubility :	5.17 mg/ml ; 0.00971 mol/l
Class :	Soluble
Log S (Ali) :	-2.15
Solubility :	3.79 mg/ml ; 0.00712 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.35
Solubility :	0.0000236 mg/ml ; 0.0000000443 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.64

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P260-P264-P270-P280-P308+P313-P405-P501	UN#:	2811
Hazard Statements:	H360-H372	Packing Group:	Ⅲ
GHS Pictogram:

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