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ID: ALA3210058
Max Phase: Preclinical
Molecular Formula: C12H12BrN3O
Molecular Weight: 294.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1CO/N=C/c1[nH]ncc1Br
Standard InChI: InChI=1S/C12H12BrN3O/c1-9-4-2-3-5-10(9)8-17-15-7-12-11(13)6-14-16-12/h2-7H,8H2,1H3,(H,14,16)/b15-7+
Standard InChI Key: MPLACVPYQFZLDY-VIZOYTHASA-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: 294.15 | Molecular Weight (Monoisotopic): 293.0164 | AlogP: 3.03 | #Rotatable Bonds: 4 |
| Polar Surface Area: 50.27 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.45 | CX Basic pKa: 1.41 | CX LogP: 3.30 | CX LogD: 3.30 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.70 | Np Likeness Score: -1.33 |
References
| 1. PubChem BioAssay data set, |
