SID49822752

ID: ALA1472253

Chembl Id: CHEMBL1472253

PubChem CID: 1952616

Max Phase: Preclinical

Molecular Formula: C11H5ClN4O4S

Molecular Weight: 324.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1c(Cl)ccc2nsnc12)c1ccc([N+](=O)[O-])o1

Standard InChI:  InChI=1S/C11H5ClN4O4S/c12-5-1-2-6-10(15-21-14-6)9(5)13-11(17)7-3-4-8(20-7)16(18)19/h1-4H,(H,13,17)

Standard InChI Key:  YNSLXOVREVUGBZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1472253

   N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-nitrofuran-2-carboxamide

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: 324.71

Molecular Weight (Monoisotopic): 323.9720

AlogP: 3.10

#Rotatable Bonds: 3

Polar Surface Area: 111.16

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.50

CX Basic pKa: ┄

CX LogP: 2.90

CX LogD: 2.90

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.58

Np Likeness Score: -2.53

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays