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ID: ALA3214582
Max Phase: Preclinical
Molecular Formula: C14H12BrN3O
Molecular Weight: 318.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\NC(=O)c1ccc(Br)cc1)c1cccnc1
Standard InChI: InChI=1S/C14H12BrN3O/c1-10(12-3-2-8-16-9-12)17-18-14(19)11-4-6-13(15)7-5-11/h2-9H,1H3,(H,18,19)/b17-10+
Standard InChI Key: NFYDLSZURGNFKI-LICLKQGHSA-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: 318.17 | Molecular Weight (Monoisotopic): 317.0164 | AlogP: 3.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.35 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.41 | CX Basic pKa: 4.32 | CX LogP: 2.36 | CX LogD: 2.36 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.70 | Np Likeness Score: -1.72 |
References
| 1. PubChem BioAssay data set, |
