(S)-N-(3-([5,5'-Bipyrimidin]-2-ylamino)-4-methylphenyl)-4-((3-(dimethylamino)pyrrolidin-1-yl)methyl)

Introduction

CAS No. :	887650-05-7	MDL No. :	MFCD11973647
Formula :	C30H31F3N8O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZOPBZHLJXQAQON-VWLOTQADSA-N
M.W :	576.62	Pubchem ID :	24853523
Synonyms :	Bafetinib analog	Chemical Name :	(S)-N-(3-([5,5'-Bipyrimidin]-2-ylamino)-4-methylphenyl)-4-((3-(dimethylamino)pyrrolidin-1-yl)methyl)-3-(trifluoromethyl)benzamide

Physicochemical Properties

Num. heavy atoms :	42
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.3
Num. rotatable bonds :	10
Num. H-bond acceptors :	10.0
Num. H-bond donors :	2.0
Molar Refractivity :	158.18
TPSA :	99.17 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.37
Log Po/w (XLOGP3) :	4.14
Log Po/w (WLOGP) :	5.82
Log Po/w (MLOGP) :	2.26
Log Po/w (SILICOS-IT) :	4.28
Consensus Log Po/w :	4.17

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.79
Solubility :	0.000944 mg/ml ; 0.00000164 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.93
Solubility :	0.000678 mg/ml ; 0.00000118 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-10.24
Solubility :	0.0000000329 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.3

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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