(4S,7S,10S,13S)-7-(2-Carboxyethyl)-4-(carboxymethyl)-13-formyl-10-isopropyl-2,5,8,11-tetraoxo-3,6,9,

Introduction

CAS No. :	169332-60-9	MDL No. :	MFCD00671412
Formula :	C20H30N4O11	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UMBVAPCONCILTL-MRHIQRDNSA-N
M.W :	502.47	Pubchem ID :	644345
Synonyms :	Caspase-3 Inhibitor I;N-Ac-Asp-Glu-Val-Asp-CHO	Chemical Name :	(4S,7S,10S,13S)-7-(2-Carboxyethyl)-4-(carboxymethyl)-13-formyl-10-isopropyl-2,5,8,11-tetraoxo-3,6,9,12-tetraazapentadecan-15-oic acid

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	20
Num. H-bond acceptors :	11.0
Num. H-bond donors :	7.0
Molar Refractivity :	115.78
TPSA :	245.37 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-11.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	-2.57
Log Po/w (WLOGP) :	-2.39
Log Po/w (MLOGP) :	-2.49
Log Po/w (SILICOS-IT) :	-0.64
Consensus Log Po/w :	-1.21

Druglikeness

Lipinski :	3.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	5.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-0.02
Solubility :	484.0 mg/ml ; 0.963 mol/l
Class :	Very soluble
Log S (Ali) :	-2.04
Solubility :	4.61 mg/ml ; 0.00918 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.8
Solubility :	80.6 mg/ml ; 0.16 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.4

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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