(R)-2-Amino-2-cyclohexyl-N-(5-(1-methyl-1H-pyrazol-4-yl)-1-oxo-2,6-dihydro-1H-[1,2]diazepino[4,5,6-c

Introduction

CAS No. :	952021-60-2	MDL No. :	MFCD16038847
Formula :	C22H25N7O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NDEXUOWTGYUVGA-LJQANCHMSA-N
M.W :	419.48	Pubchem ID :	135565545
Synonyms :	PF-00477736;PF-736	Chemical Name :	(R)-2-Amino-2-cyclohexyl-N-(5-(1-methyl-1H-pyrazol-4-yl)-1-oxo-2,6-dihydro-1H-[1,2]diazepino[4,5,6-cd]indol-8-yl)acetamide

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	120.45
TPSA :	134.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	2.63
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.47
Solubility :	0.141 mg/ml ; 0.000337 mol/l
Class :	Soluble
Log S (Ali) :	-3.91
Solubility :	0.0515 mg/ml ; 0.000123 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.07
Solubility :	0.000357 mg/ml ; 0.000000851 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.74

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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