2-((4S)-6-(4-Chlorophenyl)-8-methoxy-1-methyl-4H-benzo[f][1,2,4]triazolo[4,3-a][1,4]diazepin-4-yl)-N

Introduction

CAS No. :	1260907-17-2	MDL No. :	MFCD22417091
Formula :	C22H22ClN5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AAAQFGUYHFJNHI-SFHVURJKSA-N
M.W :	423.90	Pubchem ID :	46943432
Synonyms :	I-BET-762;GSK525762;GSK525762A	Chemical Name :	2-((4S)-6-(4-Chlorophenyl)-8-methoxy-1-methyl-4H-benzo[f][1,2,4]triazolo[4,3-a][1,4]diazepin-4-yl)-N-ethylacetamide

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.27
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	119.37
TPSA :	81.4 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 :	Yes
Log Kp (skin permeation) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.18
Log Po/w (XLOGP3) :	2.85
Log Po/w (WLOGP) :	2.95
Log Po/w (MLOGP) :	2.44
Log Po/w (SILICOS-IT) :	4.2
Consensus Log Po/w :	3.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.29
Solubility :	0.0219 mg/ml ; 0.0000516 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.22
Solubility :	0.0257 mg/ml ; 0.0000605 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.65
Solubility :	0.0000094 mg/ml ; 0.0000000222 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.29

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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