4-((9-Chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[c]pyrimido[4,5-e]azepin-2-yl)amino)-2-methoxybenz

Introduction

CAS No. :	1028486-01-2	MDL No. :	MFCD16621243
Formula :	C27H20ClFN4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZLHFILGSQDJULK-UHFFFAOYSA-N
M.W :	518.92	Pubchem ID :	24771867
Synonyms :	MLN 8237	Chemical Name :	4-((9-Chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[c]pyrimido[4,5-e]azepin-2-yl)amino)-2-methoxybenzoic acid

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.11
Num. rotatable bonds :	6
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	141.24
TPSA :	105.93 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.76
Log Po/w (XLOGP3) :	5.02
Log Po/w (WLOGP) :	5.63
Log Po/w (MLOGP) :	2.09
Log Po/w (SILICOS-IT) :	5.89
Consensus Log Po/w :	4.48

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-6.3
Solubility :	0.000258 mg/ml ; 0.000000497 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.98
Solubility :	0.0000537 mg/ml ; 0.000000104 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.16
Solubility :	0.0000000356 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.12

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