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SID49644711
ID: ALA1564934
Chembl Id: CHEMBL1564934
PubChem CID: 776889
Max Phase: Preclinical
Molecular Formula: C13H10BrN3OS
Molecular Weight: 336.21
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(NC(=S)Nc1ccccc1Br)c1cccnc1
Standard InChI: InChI=1S/C13H10BrN3OS/c14-10-5-1-2-6-11(10)16-13(19)17-12(18)9-4-3-7-15-8-9/h1-8H,(H2,16,17,18,19)
Standard InChI Key: QUHHLCVFCBUKCR-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: 336.21 | Molecular Weight (Monoisotopic): 334.9728 | AlogP: 2.97 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.02 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.02 | CX Basic pKa: 3.58 | CX LogP: 3.16 | CX LogD: 3.16 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.83 | Np Likeness Score: -2.27 |
References
| 1. PubChem BioAssay data set, |
