(R,Z)-5-((2,6-Dichlorobenzyl)sulfonyl)-3-((3,5-dimethyl-4-(2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-ca

Introduction

CAS No. :	477575-56-7	MDL No. :	MFCD07772270
Formula :	C32H34Cl2N4O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OYONTEXKYJZFHA-SSHUPFPWSA-N
M.W :	641.61	Pubchem ID :	10461815
Synonyms :		Chemical Name :	(R,Z)-5-((2,6-Dichlorobenzyl)sulfonyl)-3-((3,5-dimethyl-4-(2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl)methylene)indolin-2-one

Physicochemical Properties

Num. heavy atoms :	43
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.38
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	182.07
TPSA :	110.96 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.09
Log Po/w (XLOGP3) :	5.01
Log Po/w (WLOGP) :	5.59
Log Po/w (MLOGP) :	3.73
Log Po/w (SILICOS-IT) :	6.59
Consensus Log Po/w :	5.0

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.74
Solubility :	0.000117 mg/ml ; 0.000000182 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.08
Solubility :	0.0000533 mg/ml ; 0.0000000831 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.15
Solubility :	0.000000045 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.02

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