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ID: ALA3213308
Max Phase: Preclinical
Molecular Formula: C18H14BrN3O
Molecular Weight: 368.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N/N=C\c1cccc(Br)c1)c1ccccc1-n1cccc1
Standard InChI: InChI=1S/C18H14BrN3O/c19-15-7-5-6-14(12-15)13-20-21-18(23)16-8-1-2-9-17(16)22-10-3-4-11-22/h1-13H,(H,21,23)/b20-13-
Standard InChI Key: UZACUIRIYIXKGF-MOSHPQCFSA-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: 368.23 | Molecular Weight (Monoisotopic): 367.0320 | AlogP: 4.00 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.39 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.95 | CX Basic pKa: 1.43 | CX LogP: 4.69 | CX LogD: 4.69 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.55 | Np Likeness Score: -1.99 |
References
| 1. PubChem BioAssay data set, |
