ID: ALA1355053
Chembl Id: CHEMBL1355053
PubChem CID: 3816821
Max Phase: Preclinical
Molecular Formula: C16H21NO
Molecular Weight: 243.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cccc(C)c1NC(=O)C1CC2CCC1C2
Standard InChI: InChI=1S/C16H21NO/c1-10-4-3-5-11(2)15(10)17-16(18)14-9-12-6-7-13(14)8-12/h3-5,12-14H,6-9H2,1-2H3,(H,17,18)
Standard InChI Key: OJTVFBSNIFPZDB-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 243.35 | Molecular Weight (Monoisotopic): 243.1623 | AlogP: 3.68 | #Rotatable Bonds: 2 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.02 | CX LogD: 4.02 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.84 | Np Likeness Score: -0.97 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
