(R)-N-(3-(5-(2-Cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)-

Introduction

CAS No. :	1393466-87-9	MDL No. :	MFCD29472263
Formula :	C25H21F3N6O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YYACLQUDUDXAPA-MRXNPFEDSA-N
M.W :	542.53	Pubchem ID :	90116675
Synonyms :		Chemical Name :	(R)-N-(3-(5-(2-Cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)-3-fluoropyrrolidine-1-sulfonamide

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.28
Num. rotatable bonds :	7
Num. H-bond acceptors :	10.0
Num. H-bond donors :	2.0
Molar Refractivity :	136.81
TPSA :	129.32 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.97
Log Po/w (XLOGP3) :	2.76
Log Po/w (WLOGP) :	5.81
Log Po/w (MLOGP) :	2.43
Log Po/w (SILICOS-IT) :	3.94
Consensus Log Po/w :	3.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.89
Solubility :	0.007 mg/ml ; 0.0000129 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.13
Solubility :	0.00401 mg/ml ; 0.0000074 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.55
Solubility :	0.00000153 mg/ml ; 0.0000000028 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.24

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