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SID49672195
ID: ALA1315955
Chembl Id: CHEMBL1315955
Cas Number: 330942-99-9
PubChem CID: 2808363
Max Phase: Preclinical
Molecular Formula: C14H10N2O3S
Molecular Weight: 286.31
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COC(=O)c1sccc1NC(=O)c1ccc(C#N)cc1
Standard InChI: InChI=1S/C14H10N2O3S/c1-19-14(18)12-11(6-7-20-12)16-13(17)10-4-2-9(8-15)3-5-10/h2-7H,1H3,(H,16,17)
Standard InChI Key: UHCINAHYVLKPIH-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 286.31 | Molecular Weight (Monoisotopic): 286.0412 | AlogP: 2.66 | #Rotatable Bonds: 3 |
| Polar Surface Area: 79.19 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.49 | CX LogD: 3.49 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.88 | Np Likeness Score: -2.07 |
References
| 1. PubChem BioAssay data set, |
