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ID: ALA3628859
Max Phase: Preclinical
Molecular Formula: C36H42N4O5
Molecular Weight: 610.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1/C=C/C(=O)c1ccc(OCCn2cc(CN3C(=O)/C=C/C(C)(C)C/C=C(\C)CC/C=C/3C)nn2)cc1O
Standard InChI: InChI=1S/C36H42N4O5/c1-26-9-8-10-27(2)40(35(43)18-20-36(3,4)19-17-26)25-29-24-39(38-37-29)21-22-45-30-14-15-31(33(42)23-30)32(41)16-13-28-11-6-7-12-34(28)44-5/h6-7,10-18,20,23-24,42H,8-9,19,21-22,25H2,1-5H3/b16-13+,20-18+,26-17+,27-10+
Standard InChI Key: KACPIBSMMPGEJX-FFAOWXMBSA-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: 610.76 | Molecular Weight (Monoisotopic): 610.3155 | AlogP: 6.91 | #Rotatable Bonds: 10 |
| Polar Surface Area: 106.78 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.10 | CX Basic pKa: 0.07 | CX LogP: 6.91 | CX LogD: 6.44 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.15 | Np Likeness Score: 0.18 |
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):