1-(2-Acetylamino-5-chloro-benzenesulfonyl)-1H-pyrrole-2-carboxylic acid ethyl ester

ID: ALA151620

Chembl Id: CHEMBL151620

Cas Number: 173908-57-1

PubChem CID: 464827

Max Phase: Preclinical

Molecular Formula: C15H15ClN2O5S

Molecular Weight: 370.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1cccn1S(=O)(=O)c1cc(Cl)ccc1NC(C)=O

Standard InChI:  InChI=1S/C15H15ClN2O5S/c1-3-23-15(20)13-5-4-8-18(13)24(21,22)14-9-11(16)6-7-12(14)17-10(2)19/h4-9H,3H2,1-2H3,(H,17,19)

Standard InChI Key:  KDRUOLUGIPIVOD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA151620

   1H-Pyrrole-2-carboxylic acid, 1-((2-(acetylamino)-5-chlorophenyl)sulfonyl)-, ethyl ester

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: 370.81

Molecular Weight (Monoisotopic): 370.0390

AlogP: 2.51

#Rotatable Bonds: 5

Polar Surface Area: 94.47

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.94

CX Basic pKa:

CX LogP: 2.10

CX LogD: 2.10

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.82

Np Likeness Score: -1.65

References

1. Artico M, Silvestri R, Massa S, Loi AG, Corrias S, Piras G, La Colla P..  (1996)  2-Sulfonyl-4-chloroanilino moiety: a potent pharmacophore for the anti-human immunodeficiency virus type 1 activity of pyrrolyl aryl sulfones.,  39  (2): [PMID:8558522] [10.1021/jm950568w]

Source

Source(1):

• Scientific Literature