SID503253

ID: ALA1981567

Chembl Id: CHEMBL1981567

PubChem CID: 372012

Max Phase: Preclinical

Molecular Formula: C14H9ClN2O4

Molecular Weight: 304.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1nc2ccc(Cl)cc2[nH]c1=O)C(O)c1ccco1

Standard InChI:  InChI=1S/C14H9ClN2O4/c15-7-3-4-8-9(6-7)17-14(20)11(16-8)13(19)12(18)10-2-1-5-21-10/h1-6,12,18H,(H,17,20)

Standard InChI Key:  NLRKLVGUTXNYLN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1981567

   1-(6-Chloro-3-hydroxy-2-quinoxalinyl)-2-(2-furyl)-2-hydroxyethanone

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: 304.69

Molecular Weight (Monoisotopic): 304.0251

AlogP: 2.09

#Rotatable Bonds: 3

Polar Surface Area: 96.19

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.86

CX Basic pKa:

CX LogP: 2.30

CX LogD: 2.30

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.72

Np Likeness Score: -1.15

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays