N-(4-((4-((5-Methyl-1H-pyrazol-3-yl)amino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl)thio)phenyl)cycl

Introduction

CAS No. :	639089-54-6	MDL No. :	MFCD13185152
Formula :	C23H28N8OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GCIKSSRWRFVXBI-UHFFFAOYSA-N
M.W :	464.59	Pubchem ID :	5494449
Synonyms :	VX 680;MK-0457;VE465	Chemical Name :	N-(4-((4-((5-Methyl-1H-pyrazol-3-yl)amino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl)thio)phenyl)cyclopropanecarboxamide

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.39
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	137.33
TPSA :	127.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	3.41
Log Po/w (WLOGP) :	2.49
Log Po/w (MLOGP) :	1.75
Log Po/w (SILICOS-IT) :	2.31
Consensus Log Po/w :	2.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.72
Solubility :	0.00881 mg/ml ; 0.000019 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.76
Solubility :	0.000799 mg/ml ; 0.00000172 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.7
Solubility :	0.0000921 mg/ml ; 0.000000198 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.68

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine