SID26725998

ID: ALA1497651

Chembl Id: CHEMBL1497651

PubChem CID: 5923363

Max Phase: Preclinical

Molecular Formula: C16H14N2O5S

Molecular Weight: 346.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=C(C#N)C(=O)N(C2CCS(=O)(=O)C2)C(=O)/C1=C\c1ccco1

Standard InChI:  InChI=1S/C16H14N2O5S/c1-10-13(7-12-3-2-5-23-12)15(19)18(16(20)14(10)8-17)11-4-6-24(21,22)9-11/h2-3,5,7,11H,4,6,9H2,1H3/b13-7-

Standard InChI Key:  RLIKEYUWGBTXJO-QPEQYQDCSA-N

Alternative Forms

1. Parent:

   

   ALA1497651

   (5Z)-1-(1,1-dioxothiolan-3-yl)-5-(furan-2-ylmethylidene)-4-methyl-2,6-dioxopyridine-3-carbonitrile

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: 346.36

Molecular Weight (Monoisotopic): 346.0623

AlogP: 1.06

#Rotatable Bonds: 2

Polar Surface Area: 108.45

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -0.38

CX LogD: -0.38

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.59

Np Likeness Score: -1.82

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays