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ID: ALA3213865
Max Phase: Preclinical
Molecular Formula: C11H8BrN3OS
Molecular Weight: 310.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N/N=C\c1ccncc1)c1ccc(Br)s1
Standard InChI: InChI=1S/C11H8BrN3OS/c12-10-2-1-9(17-10)11(16)15-14-7-8-3-5-13-6-4-8/h1-7H,(H,15,16)/b14-7-
Standard InChI Key: LKWPLRNUINZWET-AUWJEWJLSA-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 |
|---|
Properties
| Molecular Weight: 310.18 | Molecular Weight (Monoisotopic): 308.9571 | AlogP: 2.67 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.35 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.91 | CX Basic pKa: 4.26 | CX LogP: 2.59 | CX LogD: 2.59 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.70 | Np Likeness Score: -2.52 |
References
| 1. PubChem BioAssay data set, |
