(S)-N-(1-Amino-3-(3,4-difluorophenyl)propan-2-yl)-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)fura

Introduction

CAS No. :	1047634-65-0	MDL No. :	MFCD28144686
Formula :	C18H16Cl2F2N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AXTAPYRUEKNRBA-JTQLQIEISA-N
M.W :	429.25	Pubchem ID :	51042438
Synonyms :	GSK2141795;GSK795	Chemical Name :	(S)-N-(1-Amino-3-(3,4-difluorophenyl)propan-2-yl)-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)furan-2-carboxamide

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.22
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	100.93
TPSA :	86.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.11
Log Po/w (XLOGP3) :	3.44
Log Po/w (WLOGP) :	4.41
Log Po/w (MLOGP) :	2.64
Log Po/w (SILICOS-IT) :	4.26
Consensus Log Po/w :	3.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.63
Solubility :	0.0101 mg/ml ; 0.0000235 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.93
Solubility :	0.00506 mg/ml ; 0.0000118 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.23
Solubility :	0.0000252 mg/ml ; 0.0000000587 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.79

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