(R)-4-Methyl-6-(1-methyl-3-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-5-yl)-4,5-dihydro-1H-benzo[b][1,4]d

Introduction

CAS No. :	1884712-47-3	MDL No. :	MFCD30489741
Formula :	C22H22N6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BFTKDWYIRJGJCA-CYBMUJFWSA-N
M.W :	386.45	Pubchem ID :	121271792
Synonyms :		Chemical Name :	(R)-4-Methyl-6-(1-methyl-3-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-5-yl)-4,5-dihydro-1H-benzo[b][1,4]diazepin-2(3H)-one

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.23
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	121.1
TPSA :	76.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	2.47
Log Po/w (WLOGP) :	2.64
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	2.38
Consensus Log Po/w :	2.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.17
Solubility :	0.0261 mg/ml ; 0.0000675 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.73
Solubility :	0.0725 mg/ml ; 0.000188 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.82
Solubility :	0.0000586 mg/ml ; 0.000000152 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.67

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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