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SID49648960
ID: ALA1353467
Chembl Id: CHEMBL1353467
Cas Number: 85690-42-2
PubChem CID: 806173
Max Phase: Preclinical
Molecular Formula: C15H12N2S
Molecular Weight: 252.34
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Sc1nc(Cc2ccccc2)nc2ccccc12
Standard InChI: InChI=1S/C15H12N2S/c18-15-12-8-4-5-9-13(12)16-14(17-15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17,18)
Standard InChI Key: UYYOSQDRLIXLIH-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: 252.34 | Molecular Weight (Monoisotopic): 252.0721 | AlogP: 3.51 | #Rotatable Bonds: 2 |
| Polar Surface Area: 25.78 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.98 | CX Basic pKa: 1.06 | CX LogP: 4.45 | CX LogD: 4.36 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.56 | Np Likeness Score: -0.97 |
References
| 1. PubChem BioAssay data set, |
