(S)-5-(((5-Chloro-2-methylpyridin-3-yl)amino)methyl)-N-(3-cyclopentyl-1-(cyclopropylamino)-1-oxoprop

Introduction

CAS No. :	1404456-53-6	MDL No. :	MFCD28009442
Formula :	C23H29ClN4O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IVDUVEGCMXCMSO-FQEVSTJZSA-N
M.W :	461.02	Pubchem ID :	70983932
Synonyms :		Chemical Name :	(S)-5-(((5-Chloro-2-methylpyridin-3-yl)amino)methyl)-N-(3-cyclopentyl-1-(cyclopropylamino)-1-oxopropan-2-yl)thiophene-2-carboxamide

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.52
Num. rotatable bonds :	11
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	125.72
TPSA :	111.36 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) :	-5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.54
Log Po/w (XLOGP3) :	5.17
Log Po/w (WLOGP) :	4.27
Log Po/w (MLOGP) :	2.46
Log Po/w (SILICOS-IT) :	5.48
Consensus Log Po/w :	4.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.49
Solubility :	0.00148 mg/ml ; 0.00000322 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.25
Solubility :	0.0000256 mg/ml ; 0.0000000556 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.35
Solubility :	0.0000208 mg/ml ; 0.0000000451 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.99

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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