2-(2-ethyl-3-(o-phenylbenzyl)-8-(2-oxopropoxy)indolizin-1-yl)-2-oxoacetamide

ID: ALA514841

Chembl Id: CHEMBL514841

PubChem CID: 24951184

Max Phase: Preclinical

Molecular Formula: C24H22N2O3

Molecular Weight: 386.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1c(C(=O)C(N)=O)c2c(OC)cc3ccccc3c2n1Cc1ccccc1

Standard InChI:  InChI=1S/C24H22N2O3/c1-3-18-20(23(27)24(25)28)21-19(29-2)13-16-11-7-8-12-17(16)22(21)26(18)14-15-9-5-4-6-10-15/h4-13H,3,14H2,1-2H3,(H2,25,28)

Standard InChI Key:  WDLASCVQCDWEOI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA514841

   2-(2-Ethyl-3-(o-phenylbenzyl)-8-(2-oxopropoxy)indolizin-1-yl)-2-oxoacetamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 386.45

Molecular Weight (Monoisotopic): 386.1630

AlogP: 4.08

#Rotatable Bonds: 6

Polar Surface Area: 74.32

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.28

CX LogD: 4.28

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.40

Np Likeness Score: -0.37

References

1. Oslund RC, Cermak N, Gelb MH..  (2008)  Highly specific and broadly potent inhibitors of mammalian secreted phospholipases A2.,  51  (15): [PMID:18605714] [10.1021/jm800422v]

Source

Source(1):

• Scientific Literature