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ID: ALA3628860
Max Phase: Preclinical
Molecular Formula: C38H46N4O7
Molecular Weight: 670.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C/C(=O)c2ccc(OCCn3cc(CN4C(=O)/C=C/C(C)(C)C/C=C(\C)CC/C=C/4C)nn3)cc2O)cc(OC)c1OC
Standard InChI: InChI=1S/C38H46N4O7/c1-26-9-8-10-27(2)42(36(45)16-18-38(3,4)17-15-26)25-29-24-41(40-39-29)19-20-49-30-12-13-31(33(44)23-30)32(43)14-11-28-21-34(46-5)37(48-7)35(22-28)47-6/h10-16,18,21-24,44H,8-9,17,19-20,25H2,1-7H3/b14-11+,18-16+,26-15+,27-10+
Standard InChI Key: IRYQUQPAWZECEH-ARHKXJQWSA-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: 670.81 | Molecular Weight (Monoisotopic): 670.3366 | AlogP: 6.93 | #Rotatable Bonds: 12 |
| Polar Surface Area: 125.24 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 7.10 | CX Basic pKa: 0.07 | CX LogP: 6.59 | CX LogD: 6.12 |
| Aromatic Rings: 3 | Heavy Atoms: 49 | QED Weighted: 0.12 | Np Likeness Score: 0.33 |
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):