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ID: ALA18612
Max Phase: Preclinical
Molecular Formula: C23H26O6
Molecular Weight: 398.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C23OCC24C(CO)C4Cc2cc(OC)c(OC)cc23)cc1OC
Standard InChI: InChI=1S/C23H26O6/c1-25-18-6-5-14(9-20(18)27-3)23-15-10-21(28-4)19(26-2)8-13(15)7-16-17(11-24)22(16,23)12-29-23/h5-6,8-10,16-17,24H,7,11-12H2,1-4H3
Standard InChI Key: IJIWCXXEKDKLBN-UHFFFAOYSA-N
Associated Targets(Human)
Panel (Carcinoma cell lines) 272 Activities
HOP-62 47048 Activities
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HCT-116 91556 Activities
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SF-539 44845 Activities
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UACC-62 47335 Activities
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OVCAR-3 48710 Activities
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SN12C 47755 Activities
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DU-145 51482 Activities
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MDA-MB-453 1139 Activities
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HOP-92 41141 Activities
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SF-268 49410 Activities
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Malme-3M 44254 Activities
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SK-MEL-28 48833 Activities
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OVCAR-4 44535 Activities
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OVCAR-5 45555 Activities
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BT-549 31254 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: 398.46 | Molecular Weight (Monoisotopic): 398.1729 | AlogP: 2.78 | #Rotatable Bonds: 6 |
| Polar Surface Area: 66.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.00 | CX LogD: 2.00 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.81 | Np Likeness Score: 1.22 |
References
| 1. LaLonde RT, Ramdayal F, Sarko A, Yanai K, Zhang M.. (2003) Modes of methyleneoxy bridging and their effect on tetrahydronaphthalene lignan cytotoxicity., 46 (7): [PMID:12646028] [10.1021/jm020158p] |
Source
Source(1):