4-((4S,5R)-4,5-Bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxyphenyl)-4,5-dihydro-1H-imidazole-1-carbo

Introduction

CAS No. :	675576-98-4	MDL No. :	MFCD14636430
Formula :	C30H30Cl2N4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BDUHCSBCVGXTJM-WUFINQPMSA-N
M.W :	581.49	Pubchem ID :	11433190
Synonyms :	Rebemadlin;(−)-Nutlin-3;(-)-Nutlin-3	Chemical Name :	4-((4S,5R)-4,5-Bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxyphenyl)-4,5-dihydro-1H-imidazole-1-carbonyl)piperazin-2-one

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.3
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	170.56
TPSA :	83.47 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.27
Log Po/w (XLOGP3) :	5.2
Log Po/w (WLOGP) :	3.71
Log Po/w (MLOGP) :	3.87
Log Po/w (SILICOS-IT) :	5.44
Consensus Log Po/w :	4.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.53
Solubility :	0.000173 mg/ml ; 0.000000298 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.7
Solubility :	0.000116 mg/ml ; 0.000000199 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.15
Solubility :	0.000000412 mg/ml ; 0.0000000007 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.16

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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