((1R,2S,4R)-4-((5-(1-(3-Bromobenzyl)-1H-pyrazole-3-carbonyl)pyrimidin-4-yl)amino)-2-hydroxycyclopent

Introduction

CAS No. :	1644342-14-2	MDL No. :	MFCD32174257
Formula :	C21H23BrN6O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PZCKLTWSXFDLLP-OGWOLHLISA-N
M.W :	551.41	Pubchem ID :	86566743
Synonyms :		Chemical Name :	((1R,2S,4R)-4-((5-(1-(3-Bromobenzyl)-1H-pyrazole-3-carbonyl)pyrimidin-4-yl)amino)-2-hydroxycyclopentyl)methyl sulfamate

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.33
Num. rotatable bonds :	9
Num. H-bond acceptors :	9.0
Num. H-bond donors :	3.0
Molar Refractivity :	126.29
TPSA :	170.7 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-8.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	2.38
Log Po/w (MLOGP) :	0.52
Log Po/w (SILICOS-IT) :	0.21
Consensus Log Po/w :	1.49

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-4.48
Solubility :	0.0184 mg/ml ; 0.0000333 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.51
Solubility :	0.0017 mg/ml ; 0.00000307 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.55
Solubility :	0.00155 mg/ml ; 0.00000282 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.47

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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