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ID: ALA5288650
Max Phase: Preclinical
Molecular Formula: C24H28O3
Molecular Weight: 364.49
Associated Items:
Representations
Canonical SMILES: CC1(C)CCC[C@@]2(C)Oc3ccc(/C=C/c4cc(O)cc(O)c4)cc3C[C@@H]12
Standard InChI: InChI=1S/C24H28O3/c1-23(2)9-4-10-24(3)22(23)14-18-11-16(7-8-21(18)27-24)5-6-17-12-19(25)15-20(26)13-17/h5-8,11-13,15,22,25-26H,4,9-10,14H2,1-3H3/b6-5+/t22-,24+/m0/s1
Standard InChI Key: IMDNBZFOPTZQSN-CEQLVMBASA-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: 5.79 | #Rotatable Bonds: 2 |
| Polar Surface Area: 49.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.66 | CX Basic pKa: | CX LogP: 6.19 | CX LogD: 6.16 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.66 | Np Likeness Score: 1.88 |
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):