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SID47198191
ID: ALA1589508
Chembl Id: CHEMBL1589508
Cas Number: 310453-09-9
PubChem CID: 762748
Max Phase: Preclinical
Molecular Formula: C13H18BrNO2
Molecular Weight: 300.20
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(NC1CCCCCCC1)c1ccc(Br)o1
Standard InChI: InChI=1S/C13H18BrNO2/c14-12-9-8-11(17-12)13(16)15-10-6-4-2-1-3-5-7-10/h8-10H,1-7H2,(H,15,16)
Standard InChI Key: QHJMYECJBHGFHH-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: 300.20 | Molecular Weight (Monoisotopic): 299.0521 | AlogP: 3.88 | #Rotatable Bonds: 2 |
| Polar Surface Area: 42.24 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.80 | CX Basic pKa: ┄ | CX LogP: 3.27 | CX LogD: 3.27 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.90 | Np Likeness Score: -1.47 |
References
| 1. PubChem BioAssay data set, |
