N-(3-Chloro-4-(10,11-dihydro-5H-benzo[e]pyrrolo[1,2-a][1,4]diazepine-10-carbonyl)phenyl)-5-fluoro-2-

Introduction

CAS No. :	168079-32-1	MDL No. :	MFCD00937905
Formula :	C27H21ClFN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PPHTXRNHTVLQED-UHFFFAOYSA-N
M.W :	473.93	Pubchem ID :	172997
Synonyms :	WAY-VPA 985;VPA-985;CRTX 080	Chemical Name :	N-(3-Chloro-4-(10,11-dihydro-5H-benzo[e]pyrrolo[1,2-a][1,4]diazepine-10-carbonyl)phenyl)-5-fluoro-2-methylbenzamide

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.11
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	134.42
TPSA :	54.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.34
Log Po/w (XLOGP3) :	4.81
Log Po/w (WLOGP) :	5.75
Log Po/w (MLOGP) :	4.28
Log Po/w (SILICOS-IT) :	5.08
Consensus Log Po/w :	4.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.98
Solubility :	0.000497 mg/ml ; 0.00000105 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.68
Solubility :	0.000982 mg/ml ; 0.00000207 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.3
Solubility :	0.000000236 mg/ml ; 0.0000000005 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.59

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