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ID: ALA5282872
Max Phase: Preclinical
Molecular Formula: C26H23NO6
Molecular Weight: 445.47
Associated Items:
Representations
Canonical SMILES: COc1cc([C@@H]2Oc3cc(/C=C/c4ccc(C#N)cc4)ccc3O[C@H]2CO)cc(OC)c1O
Standard InChI: InChI=1S/C26H23NO6/c1-30-22-12-19(13-23(31-2)25(22)29)26-24(15-28)32-20-10-9-17(11-21(20)33-26)6-3-16-4-7-18(14-27)8-5-16/h3-13,24,26,28-29H,15H2,1-2H3/b6-3+/t24-,26-/m0/s1
Standard InChI Key: DKWILPNDXVHSIO-FQWCPULVSA-N
Associated Targets(Human)
HT-29 (80576 Activities)
HCT-116 (91556 Activities)
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MCF7 (126967 Activities)
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SW1990 (722 Activities)
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HepG2 (196354 Activities)
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KYSE-30 (66 Activities)
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AGS (1999 Activities)
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Bel-7402 (4577 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 445.47 | Molecular Weight (Monoisotopic): 445.1525 | AlogP: 4.32 | #Rotatable Bonds: 6 |
| Polar Surface Area: 101.17 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.30 | CX Basic pKa: | CX LogP: 4.22 | CX LogD: 4.21 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.54 | Np Likeness Score: 0.84 |
References
| 1. Yao L, Cai W, Chen S, Wang A, Wang X, Zhao C, Shou C, Jia Y.. (2023) Design, syntheses and biological evaluation of natural product aiphanol derivatives and analogues: Discovery of potent anticancer agents., 90 [PMID:37182611] [10.1016/j.bmcl.2023.129326] |
Source
Source(1):