(R)-N1-((S)-3-(1H-Indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl)-N4-hydroxy-2-isobutylsuccinamide

Introduction

CAS No. :	142880-36-2	MDL No. :	MFCD00917040
Formula :	C20H28N4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NITYDPDXAAFEIT-DYVFJYSZSA-N
M.W :	388.46	Pubchem ID :	132519
Synonyms :	GM6001;Galardin	Chemical Name :	(R)-N1-((S)-3-(1H-Indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl)-N4-hydroxy-2-isobutylsuccinamide

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.45
Num. rotatable bonds :	12
Num. H-bond acceptors :	4.0
Num. H-bond donors :	5.0
Molar Refractivity :	105.88
TPSA :	123.32 Ų

Pharmacokinetics

GI absorption :	High
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) :	-8.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	0.9
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	2.38
Consensus Log Po/w :	1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	2.13 mg/ml ; 0.00548 mol/l
Class :	Soluble
Log S (Ali) :	-3.07
Solubility :	0.327 mg/ml ; 0.000842 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.16
Solubility :	0.00267 mg/ml ; 0.00000687 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.7

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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