4-((3-(2H-1,2,3-Triazol-2-yl)phenyl)amino)-2-(((1R,2S)-2-aminocyclohexyl)amino)pyrimidine-5-carboxam

Introduction

CAS No. :	1370261-97-4	MDL No. :	MFCD25976708
Formula :	C19H24ClN9O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RMNLLPXCNDZJMJ-IDVLALEDSA-N
M.W :	429.91	Pubchem ID :	56948527
Synonyms :	P505-15 Hydrochloride;BIIB057;PRT-2607;PRT062607 Hydrochloride	Chemical Name :	4-((3-(2H-1,2,3-Triazol-2-yl)phenyl)amino)-2-(((1R,2S)-2-aminocyclohexyl)amino)pyrimidine-5-carboxamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.32
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	115.49
TPSA :	149.66 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.0
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	0.06
Log Po/w (SILICOS-IT) :	-0.57
Consensus Log Po/w :	0.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.42
Solubility :	0.0164 mg/ml ; 0.0000381 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.81
Solubility :	0.00067 mg/ml ; 0.00000156 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.79
Solubility :	0.00689 mg/ml ; 0.000016 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.21

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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