SID49645275

ID: ALA1328733

Chembl Id: CHEMBL1328733

PubChem CID: 1559791

Max Phase: Preclinical

Molecular Formula: C15H10N2O3S

Molecular Weight: 298.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/c1ccco1

Standard InChI:  InChI=1S/C15H10N2O3S/c18-13-12(9-11-7-4-8-20-11)14(19)17(15(21)16-13)10-5-2-1-3-6-10/h1-9H,(H,16,18,21)/b12-9+

Standard InChI Key:  FRHKAWLBQUZJAR-FMIVXFBMSA-N

Alternative Forms

1. Parent:

   

   ALA1328733

   5-Furan-2-ylmethylene-1-phenyl-2-thioxo-dihydro-pyrimidine-4,6-dione

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: 298.32

Molecular Weight (Monoisotopic): 298.0412

AlogP: 2.11

#Rotatable Bonds: 2

Polar Surface Area: 62.55

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.21

CX Basic pKa: ┄

CX LogP: 2.62

CX LogD: 2.21

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.52

Np Likeness Score: -1.71

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays