(1R)-4-((S)-4-Acryloyl-2-methylpiperazin-1-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-isopropyl-

Introduction

CAS No. :	2296729-00-3	MDL No. :	MFCD32062763
Formula :	C30H30F2N6O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NXQKSXLFSAEQCZ-SFHVURJKSA-N
M.W :	560.59	Pubchem ID :	137278711
Synonyms :	AMG-510	Chemical Name :	(1R)-4-((S)-4-Acryloyl-2-methylpiperazin-1-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-isopropyl-4-methylpyridin-3-yl)pyrido[2,3-d]pyrimidin-2(1H)-one

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.3
Num. rotatable bonds :	6
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	160.26
TPSA :	104.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.76
Log Po/w (XLOGP3) :	3.97
Log Po/w (WLOGP) :	4.56
Log Po/w (MLOGP) :	3.0
Log Po/w (SILICOS-IT) :	4.89
Consensus Log Po/w :	4.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.82
Solubility :	0.000853 mg/ml ; 0.00000152 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.86
Solubility :	0.000766 mg/ml ; 0.00000137 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.98
Solubility :	0.00000592 mg/ml ; 0.0000000106 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.65

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:

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