1-Cyclopentyl-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-6-(4-(morpholinomethyl)phenyl)-

Introduction

CAS No. :	1396772-26-1	MDL No. :	MFCD25372029
Formula :	C32H37N5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZOIBZSZLMJDVDQ-UHFFFAOYSA-N
M.W :	539.67	Pubchem ID :	60160561
Synonyms :		Chemical Name :	1-Cyclopentyl-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-6-(4-(morpholinomethyl)phenyl)-1H-indazole-4-carboxamide

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.41
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	161.56
TPSA :	92.25 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 :	No
Log Kp (skin permeation) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.72
Log Po/w (XLOGP3) :	3.74
Log Po/w (WLOGP) :	4.2
Log Po/w (MLOGP) :	3.0
Log Po/w (SILICOS-IT) :	5.83
Consensus Log Po/w :	4.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.4
Solubility :	0.00214 mg/ml ; 0.00000396 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.37
Solubility :	0.00231 mg/ml ; 0.00000427 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.36
Solubility :	0.000000237 mg/ml ; 0.0000000004 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.02

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine