5-((5-Chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl)-N-(4-(trifluoromethyl)benzyl)pyridin-2-amine

Introduction

CAS No. :	923562-23-6	MDL No. :	MFCD29472260
Formula :	C21H16ClF3N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MFXPJGJSKHZZGC-UHFFFAOYSA-N
M.W :	416.83	Pubchem ID :	59593294
Synonyms :		Chemical Name :	5-((5-Chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl)-N-(4-(trifluoromethyl)benzyl)pyridin-2-amine

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.14
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	107.15
TPSA :	53.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.16
Log Po/w (XLOGP3) :	5.49
Log Po/w (WLOGP) :	6.64
Log Po/w (MLOGP) :	4.0
Log Po/w (SILICOS-IT) :	6.13
Consensus Log Po/w :	5.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.02
Solubility :	0.000395 mg/ml ; 0.000000949 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.37
Solubility :	0.000176 mg/ml ; 0.000000423 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.84
Solubility :	0.0000000598 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.82

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