3-(2-oxo-2-(thiophen-2-yl)ethylidene)-3,4-dihydroquinoxalin-2(1H)-one

ID: ALA1989922

Chembl Id: CHEMBL1989922

Max Phase: Preclinical

Molecular Formula: C14H10N2O2S

Molecular Weight: 270.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O/C(=C\c1nc2ccccc2nc1O)c1cccs1

Standard InChI:  InChI=1S/C14H10N2O2S/c17-12(13-6-3-7-19-13)8-11-14(18)16-10-5-2-1-4-9(10)15-11/h1-8,17H,(H,16,18)/b12-8-

Standard InChI Key:  JZSDMCQUSPJCQG-WQLSENKSSA-N

Alternative Forms

1. Parent:

   

   ALA1989922

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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: 270.31

Molecular Weight (Monoisotopic): 270.0463

AlogP: 3.45

#Rotatable Bonds: 2

Polar Surface Area: 66.24

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.14

CX Basic pKa: 0.96

CX LogP: 3.32

CX LogD: 2.05

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.70

Np Likeness Score: -0.92

References

1. Fan C, Clay MD, Deyholos MK, Vederas JC..  (2010)  Exploration of inhibitors for diaminopimelate aminotransferase.,  18  (6): [PMID:20185317] [10.1016/j.bmc.2010.02.001]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays