SID17414230

ID: ALA3194991

Chembl Id: CHEMBL3194991

PubChem CID: 2205340

Max Phase: Preclinical

Molecular Formula: C14H12N2O2S

Molecular Weight: 272.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)c1ccccc1N/C=C/C(=O)c1cccs1

Standard InChI:  InChI=1S/C14H12N2O2S/c15-14(18)10-4-1-2-5-11(10)16-8-7-12(17)13-6-3-9-19-13/h1-9,16H,(H2,15,18)/b8-7+

Standard InChI Key:  QDNYQUMEJABBKM-BQYQJAHWSA-N

Alternative Forms

1. Parent:

   

   ALA3194991

   CID 2205340

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: 272.33

Molecular Weight (Monoisotopic): 272.0619

AlogP: 2.66

#Rotatable Bonds: 5

Polar Surface Area: 72.19

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.54

CX LogD: 2.54

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.65

Np Likeness Score: -1.61

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays