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SID47196203
ID: ALA1702693
Chembl Id: CHEMBL1702693
PubChem CID: 3029725
Max Phase: Preclinical
Molecular Formula: C19H24ClNO
Molecular Weight: 281.40
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CN(C)CCC(=O)C(Cc1ccccc1)c1ccccc1.Cl
Standard InChI: InChI=1S/C19H23NO.ClH/c1-20(2)14-13-19(21)18(17-11-7-4-8-12-17)15-16-9-5-3-6-10-16;/h3-12,18H,13-15H2,1-2H3;1H
Standard InChI Key: RBUZBRMFALWQMK-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: 281.40 | Molecular Weight (Monoisotopic): 281.1780 | AlogP: 3.53 | #Rotatable Bonds: 7 |
| Polar Surface Area: 20.31 | Molecular Species: BASE | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.53 | CX LogP: 4.19 | CX LogD: 3.03 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.77 | Np Likeness Score: -0.18 |
References
| 1. PubChem BioAssay data set, |
