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ID: ALA5275069
Max Phase: Preclinical
Molecular Formula: C26H21FN2O5S
Molecular Weight: 492.53
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C/c2ccc(OC(=O)CSc3nnc(-c4ccccc4F)o3)cc2)cc(OC)c1
Standard InChI: InChI=1S/C26H21FN2O5S/c1-31-20-13-18(14-21(15-20)32-2)8-7-17-9-11-19(12-10-17)33-24(30)16-35-26-29-28-25(34-26)22-5-3-4-6-23(22)27/h3-15H,16H2,1-2H3/b8-7+
Standard InChI Key: KHJOETMYECAWND-BQYQJAHWSA-N
Associated Targets(Human)
SiHa 2051 Activities
MDA-MB-231 73002 Activities
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PANC-1 6144 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: 492.53 | Molecular Weight (Monoisotopic): 492.1155 | AlogP: 5.76 | #Rotatable Bonds: 9 |
| Polar Surface Area: 83.68 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.43 | CX LogD: 5.43 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.13 | Np Likeness Score: -1.19 |
References
| 1. Ahmadi R, Ebrahimzadeh MA.. (2020) Resveratrol - A comprehensive review of recent advances in anticancer drug design and development., 200 [PMID:32485531] [10.1016/j.ejmech.2020.112356] |
Source
Source(1):