5-(3-Amino-1H-indazol-6-yl)-1-(3-chlorobenzyl)pyridin-2(1H)-one

Introduction

CAS No. :	2095704-43-9	MDL No. :	MFCD31728203
Formula :	C19H15ClN4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YQVUADHJKWJHAF-UHFFFAOYSA-N
M.W :	350.80	Pubchem ID :	129052025
Synonyms :	SEL-201;SEL201-88	Chemical Name :	5-(3-Amino-1H-indazol-6-yl)-1-(3-chlorobenzyl)pyridin-2(1H)-one

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.05
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	100.95
TPSA :	76.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	2.97
Log Po/w (WLOGP) :	3.68
Log Po/w (MLOGP) :	3.56
Log Po/w (SILICOS-IT) :	3.86
Consensus Log Po/w :	3.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.31
Solubility :	0.0172 mg/ml ; 0.000049 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.24
Solubility :	0.02 mg/ml ; 0.000057 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.28
Solubility :	0.0000186 mg/ml ; 0.000000053 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.66

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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