SID57260543

ID: ALA1475961

Chembl Id: CHEMBL1475961

PubChem CID: 2613612

Max Phase: Preclinical

Molecular Formula: C13H9FN2O5S

Molecular Weight: 324.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1ccc(F)cc1

Standard InChI:  InChI=1S/C13H9FN2O5S/c14-8-1-3-9(4-2-8)15-11(17)7-21-13(18)10-5-6-12(22-10)16(19)20/h1-6H,7H2,(H,15,17)

Standard InChI Key:  SRDYJLLFOUJHOY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1475961

   [2-(4-Fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate

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: 324.29

Molecular Weight (Monoisotopic): 324.0216

AlogP: 2.59

#Rotatable Bonds: 5

Polar Surface Area: 98.54

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.15

CX Basic pKa: ┄

CX LogP: 3.05

CX LogD: 3.05

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.52

Np Likeness Score: -2.46

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays