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SID24808589
ID: ALA1584921
Chembl Id: CHEMBL1584921
Cas Number: 737775-29-0
PubChem CID: 1092811
Max Phase: Preclinical
Molecular Formula: C12H11N3O2S
Molecular Weight: 261.31
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COc1cccc2cc(-c3nnc(S)n3C)oc12
Standard InChI: InChI=1S/C12H11N3O2S/c1-15-11(13-14-12(15)18)9-6-7-4-3-5-8(16-2)10(7)17-9/h3-6H,1-2H3,(H,14,18)
Standard InChI Key: BVHRFZJKRUXLCX-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: 261.31 | Molecular Weight (Monoisotopic): 261.0572 | AlogP: 2.53 | #Rotatable Bonds: 2 |
| Polar Surface Area: 53.08 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.72 | CX Basic pKa: 0.61 | CX LogP: 1.84 | CX LogD: 1.68 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.72 | Np Likeness Score: -1.14 |
References
| 1. PubChem BioAssay data set, |
