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ID: ALA5282404
Max Phase: Preclinical
Molecular Formula: C24H28O3
Molecular Weight: 364.49
Associated Items:
Representations
Canonical SMILES: CC1=CCCC(C)(C)[C@@H]1Cc1c(O)cc(/C=C/c2ccc(O)cc2)cc1O
Standard InChI: InChI=1S/C24H28O3/c1-16-5-4-12-24(2,3)21(16)15-20-22(26)13-18(14-23(20)27)7-6-17-8-10-19(25)11-9-17/h5-11,13-14,21,25-27H,4,12,15H2,1-3H3/b7-6+/t21-/m1/s1
Standard InChI Key: PFXULLDGLDNOOD-IRUYWQDXSA-N
Associated Targets(Human)
HT-29 80576 Activities
MCF7 126967 Activities
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CCRF-CEM 65223 Activities
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NCI-H460 60772 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: 364.49 | Molecular Weight (Monoisotopic): 364.2038 | AlogP: 5.90 | #Rotatable Bonds: 4 |
| Polar Surface Area: 60.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.67 | CX Basic pKa: | CX LogP: 6.43 | CX LogD: 6.41 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.47 | Np Likeness Score: 1.77 |
References
| 1. Lin CT, Yang YH, Cheng JJ, Don MJ.. (2023) Total Syntheses, Absolute Configurations, and Cytotoxicity Evaluation of Ugonstilbenes A, B, and C from the Rhizomes of Helminthostachys zeylanica., 86 (2.0): [PMID:36691388] [10.1021/acs.jnatprod.2c00919] |
Source
Source(1):