(S)-2-(4-(2-Chlorophenoxy)-2-oxo-2,5-dihydro-1H-pyrrol-1-yl)-N-(1-((R)-2,3-dihydroxypropyl)-1H-pyraz

Introduction

CAS No. :	1191995-00-2	MDL No. :	MFCD22376579
Formula :	C22H27ClN4O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HMUMWSORCUWQJO-QAPCUYQASA-N
M.W :	462.93	Pubchem ID :	57920094
Synonyms :	HMS5552;RO-5305552;Sinogliatin	Chemical Name :	(S)-2-(4-(2-Chlorophenoxy)-2-oxo-2,5-dihydro-1H-pyrrol-1-yl)-N-(1-((R)-2,3-dihydroxypropyl)-1H-pyrazol-3-yl)-4-methylpentanamide

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.41
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	123.64
TPSA :	116.92 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	1.6
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	0.62
Log Po/w (SILICOS-IT) :	1.83
Consensus Log Po/w :	1.59

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.25
Solubility :	0.262 mg/ml ; 0.000567 mol/l
Class :	Soluble
Log S (Ali) :	-3.67
Solubility :	0.0997 mg/ml ; 0.000215 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.22
Solubility :	0.0282 mg/ml ; 0.0000608 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.46

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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