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SID22400598
ID: ALA3196054
Chembl Id: CHEMBL3196054
PubChem CID: 6880364
Max Phase: Preclinical
Molecular Formula: C12H8BrN5S2
Molecular Weight: 366.27
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Sc1nnc(-c2ccccn2)n1/N=C/c1ccc(Br)s1
Standard InChI: InChI=1S/C12H8BrN5S2/c13-10-5-4-8(20-10)7-15-18-11(16-17-12(18)19)9-3-1-2-6-14-9/h1-7H,(H,17,19)/b15-7+
Standard InChI Key: HRMQHUGYYPXLRI-VIZOYTHASA-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: 366.27 | Molecular Weight (Monoisotopic): 364.9404 | AlogP: 3.34 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.96 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.95 | CX Basic pKa: 0.31 | CX LogP: 3.18 | CX LogD: 2.64 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.57 | Np Likeness Score: -2.83 |
References
| 1. PubChem BioAssay data set, |
