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SID4263802
ID: ALA1453170
Chembl Id: CHEMBL1453170
PubChem CID: 2972321
Max Phase: Preclinical
Molecular Formula: C18H23NO2
Molecular Weight: 285.39
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1cccc(CC2CC(=O)N(C3CCCCC3)C2=O)c1
Standard InChI: InChI=1S/C18H23NO2/c1-13-6-5-7-14(10-13)11-15-12-17(20)19(18(15)21)16-8-3-2-4-9-16/h5-7,10,15-16H,2-4,8-9,11-12H2,1H3
Standard InChI Key: YSETTXKTZRIJTR-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: 285.39 | Molecular Weight (Monoisotopic): 285.1729 | AlogP: 3.25 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.38 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.66 | CX LogD: 3.66 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.80 | Np Likeness Score: -0.25 |
References
| 1. PubChem BioAssay data set, |
