6-(((1R,2S)-2-aminocyclohexyl)amino)-7-fluoro-4-(1-methyl-1H-pyrazol-4-yl)-1,2-dihydro-3H-pyrrolo[3,

Introduction

CAS No. :	1952251-28-3	MDL No. :	MFCD31544322
Formula :	C17H22ClFN6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PTCFBXMEFRIEGV-ZVWHLABXSA-N
M.W :	380.85	Pubchem ID :	129626432
Synonyms :	TAK-659;TAK-659 hydrochloride	Chemical Name :	6-(((1R,2S)-2-aminocyclohexyl)amino)-7-fluoro-4-(1-methyl-1H-pyrazol-4-yl)-1,2-dihydro-3H-pyrrolo[3,4-c]pyridin-3-one hydrochloride

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.47
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	102.53
TPSA :	97.86 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) :	-7.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.29
Log Po/w (WLOGP) :	2.05
Log Po/w (MLOGP) :	1.34
Log Po/w (SILICOS-IT) :	1.38
Consensus Log Po/w :	1.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.13
Solubility :	0.283 mg/ml ; 0.000743 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.432 mg/ml ; 0.00114 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.58
Solubility :	0.0101 mg/ml ; 0.0000265 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.03

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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