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SID24779996
ID: ALA1547992
Chembl Id: CHEMBL1547992
PubChem CID: 2375959
Max Phase: Preclinical
Molecular Formula: C10H8BrN5OS
Molecular Weight: 326.18
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(NC(=S)Nn1cnnc1)c1ccccc1Br
Standard InChI: InChI=1S/C10H8BrN5OS/c11-8-4-2-1-3-7(8)9(17)14-10(18)15-16-5-12-13-6-16/h1-6H,(H2,14,15,17,18)
Standard InChI Key: NJGUXMPZRHAXSC-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: 326.18 | Molecular Weight (Monoisotopic): 324.9633 | AlogP: 1.30 | #Rotatable Bonds: 2 |
| Polar Surface Area: 71.84 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.07 | CX Basic pKa: 1.23 | CX LogP: 0.80 | CX LogD: 0.80 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.81 | Np Likeness Score: -2.06 |
References
| 1. PubChem BioAssay data set, |
