2-(1-benzyl-2-ethyl-1H-6,7-benzoindol-4-yloxy)-N-(phenylsulfonyl)acetamide

ID: ALA446349

Chembl Id: CHEMBL446349

PubChem CID: 24950865

Max Phase: Preclinical

Molecular Formula: C31H27N3O6S

Molecular Weight: 569.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3)cc3ccccc3c2n1Cc1ccccc1

Standard InChI:  InChI=1S/C31H27N3O6S/c1-2-24-27(30(36)31(32)37)28-25(40-19-26(35)33-41(38,39)22-14-7-4-8-15-22)17-21-13-9-10-16-23(21)29(28)34(24)18-20-11-5-3-6-12-20/h3-17H,2,18-19H2,1H3,(H2,32,37)(H,33,35)

Standard InChI Key:  OPNVDNPKPOZEDE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA446349

   2-[4-[2-(Benzenesulfonamido)-2-oxoethoxy]-1-benzyl-2-ethylbenzo[g]indol-3-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: 569.64

Molecular Weight (Monoisotopic): 569.1621

AlogP: 3.96

#Rotatable Bonds: 10

Polar Surface Area: 137.56

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.93

CX Basic pKa: ┄

CX LogP: 4.55

CX LogD: 3.61

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.19

Np Likeness Score: -0.80

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