5''-Chloro-N-((5,6-dimethoxypyridin-2-yl)methyl)-[2,2':5',3''-terpyridine]-3'-carboxamide

Introduction

CAS No. :	1207253-08-4	MDL No. :	MFCD28502027
Formula :	C24H20ClN5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CKTWQGHVNRYNCM-UHFFFAOYSA-N
M.W :	461.90	Pubchem ID :	44633765
Synonyms :		Chemical Name :	5''-Chloro-N-((5,6-dimethoxypyridin-2-yl)methyl)-[2,2':5',3''-terpyridine]-3'-carboxamide

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.12
Num. rotatable bonds :	8
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	123.97
TPSA :	99.12 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.33
Log Po/w (XLOGP3) :	2.68
Log Po/w (WLOGP) :	4.05
Log Po/w (MLOGP) :	0.94
Log Po/w (SILICOS-IT) :	4.63
Consensus Log Po/w :	3.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.4
Solubility :	0.0183 mg/ml ; 0.0000396 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.41
Solubility :	0.0178 mg/ml ; 0.0000386 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.6
Solubility :	0.000000117 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.53

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