ID: ALA3628870
Chembl Id: CHEMBL3628870
PubChem CID: 102526052
Max Phase: Preclinical
Molecular Formula: C15H23NO
Molecular Weight: 233.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C/C1=C\CC(C)(C)/C=C/C(=O)N/C(C)=C/CC1
Standard InChI: InChI=1S/C15H23NO/c1-12-6-5-7-13(2)16-14(17)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3,(H,16,17)/b11-9+,12-8+,13-7+
Standard InChI Key: YMIPTTDIJCZDAB-SKTNYSRSSA-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: 233.35 | Molecular Weight (Monoisotopic): 233.1780 | AlogP: 3.72 | #Rotatable Bonds: ┄ |
| 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: 13.34 | CX Basic pKa: ┄ | CX LogP: 3.08 | CX LogD: 3.08 |
| Aromatic Rings: ┄ | Heavy Atoms: 17 | QED Weighted: 0.63 | Np Likeness Score: 2.23 |
| 1. Truong VV, Nam TD, Hung TN, Nga NT, Quan PM, Chinh LV, Jung SH.. (2015) Synthesis and anti-proliferative activity of novel azazerumbone conjugates with chalcones., 25 (22): [PMID:26459207] [10.1016/j.bmcl.2015.09.069] |
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