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SID49823858
ID: ALA1329095
Chembl Id: CHEMBL1329095
Cas Number: 328539-12-4
PubChem CID: 2985467
Max Phase: Preclinical
Molecular Formula: C13H17BrN2O
Molecular Weight: 297.20
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(Nc1ccc(Br)cc1)N1CCCCCC1
Standard InChI: InChI=1S/C13H17BrN2O/c14-11-5-7-12(8-6-11)15-13(17)16-9-3-1-2-4-10-16/h5-8H,1-4,9-10H2,(H,15,17)
Standard InChI Key: SSMJVNVYPIZFMF-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: 297.20 | Molecular Weight (Monoisotopic): 296.0524 | AlogP: 3.86 | #Rotatable Bonds: 1 |
| Polar Surface Area: 32.34 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.37 | CX Basic pKa: ┄ | CX LogP: 3.39 | CX LogD: 3.39 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.84 | Np Likeness Score: -1.70 |
References
| 1. PubChem BioAssay data set, |
