N-(2-(Dimethylamino)ethyl)-1-(3-((4-((2-methyl-1H-indol-5-yl)oxy)pyrimidin-2-yl)amino)phenyl)methane

Introduction

CAS No. :	1308672-74-3	MDL No. :
Formula :	C24H28N6O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TTZSNFLLYPYKIL-UHFFFAOYSA-N
M.W :	480.58	Pubchem ID :	52920501
Synonyms :	Surufatinib;HMPL-012;Surfatinib;Sufatinib	Chemical Name :	N-(2-(Dimethylamino)ethyl)-1-(3-((4-((2-methyl-1H-indol-5-yl)oxy)pyrimidin-2-yl)amino)phenyl)methanesulfonamide

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.25
Num. rotatable bonds :	10
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	133.77
TPSA :	120.62 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.45
Log Po/w (XLOGP3) :	3.41
Log Po/w (WLOGP) :	4.71
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	2.64
Consensus Log Po/w :	3.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.76
Solubility :	0.00826 mg/ml ; 0.0000172 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.62
Solubility :	0.00115 mg/ml ; 0.00000238 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.9
Solubility :	0.000000609 mg/ml ; 0.0000000013 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.86

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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