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ID: ALA3628864
Max Phase: Preclinical
Molecular Formula: C34H41NO4
Molecular Weight: 527.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C/C(=O)c2ccc(OCCCN3C(=O)/C=C/C(C)(C)C/C=C(\C)CC/C=C/3C)cc2)cc1
Standard InChI: InChI=1S/C34H41NO4/c1-26-8-6-9-27(2)35(33(37)21-23-34(3,4)22-20-26)24-7-25-39-31-17-13-29(14-18-31)32(36)19-12-28-10-15-30(38-5)16-11-28/h9-21,23H,6-8,22,24-25H2,1-5H3/b19-12+,23-21+,26-20+,27-9+
Standard InChI Key: KUAUAWMAMJTSSG-DMHWTROISA-N
Associated Targets(Human)
MCF7 (126967 Activities)
HepG2 (196354 Activities)
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SW480 (6023 Activities)
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Associated Targets(non-human)
P338 (231 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 527.71 | Molecular Weight (Monoisotopic): 527.3036 | AlogP: 7.81 | #Rotatable Bonds: 9 |
| Polar Surface Area: 55.84 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.77 | CX LogD: 6.77 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.14 | Np Likeness Score: 0.62 |
References
| 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] |
Source
Source(1):