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SID14739922
ID: ALA1600360
Chembl Id: CHEMBL1600360
Cas Number: 478044-98-3
PubChem CID: 1477398
Max Phase: Preclinical
Molecular Formula: C13H11N3OS
Molecular Weight: 257.32
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1ccc(Sc2ncnc3onc(C)c23)cc1
Standard InChI: InChI=1S/C13H11N3OS/c1-8-3-5-10(6-4-8)18-13-11-9(2)16-17-12(11)14-7-15-13/h3-7H,1-2H3
Standard InChI Key: ACUWADKKXFWDPY-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: 257.32 | Molecular Weight (Monoisotopic): 257.0623 | AlogP: 3.39 | #Rotatable Bonds: 2 |
| Polar Surface Area: 51.81 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.23 | CX LogD: 3.23 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.66 | Np Likeness Score: -1.91 |
References
| 1. PubChem BioAssay data set, |
