SID49680229

ID: ALA1354394

Chembl Id: CHEMBL1354394

Cas Number: 325741-10-4

PubChem CID: 2307752

Max Phase: Preclinical

Molecular Formula: C12H5F2N3O4S

Molecular Weight: 325.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1nc2c(F)cc(F)cc2s1)c1ccc([N+](=O)[O-])o1

Standard InChI:  InChI=1S/C12H5F2N3O4S/c13-5-3-6(14)10-8(4-5)22-12(15-10)16-11(18)7-1-2-9(21-7)17(19)20/h1-4H,(H,15,16,18)

Standard InChI Key:  AEEGWCAEVFYZNJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1354394

   N-(4,6-difluoro-1,3-benzothiazol-2-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: 325.25

Molecular Weight (Monoisotopic): 324.9969

AlogP: 3.33

#Rotatable Bonds: 3

Polar Surface Area: 98.27

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.21

CX Basic pKa: ┄

CX LogP: 3.26

CX LogD: 3.20

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.59

Np Likeness Score: -2.96

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays