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ID: ALA3628867
Max Phase: Preclinical
Molecular Formula: C36H45NO6
Molecular Weight: 587.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C/C(=O)c2ccc(OCCCN3C(=O)/C=C/C(C)(C)C/C=C(\C)CC/C=C/3C)cc2)cc(OC)c1OC
Standard InChI: InChI=1S/C36H45NO6/c1-26-10-8-11-27(2)37(34(39)19-21-36(3,4)20-18-26)22-9-23-43-30-15-13-29(14-16-30)31(38)17-12-28-24-32(40-5)35(42-7)33(25-28)41-6/h11-19,21,24-25H,8-10,20,22-23H2,1-7H3/b17-12+,21-19+,26-18+,27-11+
Standard InChI Key: YYXHCRLWLGTNHZ-WSVFRLAUSA-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: 587.76 | Molecular Weight (Monoisotopic): 587.3247 | AlogP: 7.82 | #Rotatable Bonds: 11 |
| Polar Surface Area: 74.30 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.45 | CX LogD: 6.45 |
| Aromatic Rings: 2 | Heavy Atoms: 43 | QED Weighted: 0.12 | Np Likeness Score: 0.65 |
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):