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ID: ALA5282254
Max Phase: Preclinical
Molecular Formula: C25H21N3O5S
Molecular Weight: 475.53
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C/c2ccc(OC(=O)CSc3nnc(-c4ccncc4)o3)cc2)cc(OC)c1
Standard InChI: InChI=1S/C25H21N3O5S/c1-30-21-13-18(14-22(15-21)31-2)4-3-17-5-7-20(8-6-17)32-23(29)16-34-25-28-27-24(33-25)19-9-11-26-12-10-19/h3-15H,16H2,1-2H3/b4-3+
Standard InChI Key: HYOYIFNERWSFTP-ONEGZZNKSA-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: 475.53 | Molecular Weight (Monoisotopic): 475.1202 | AlogP: 5.02 | #Rotatable Bonds: 9 |
| Polar Surface Area: 96.57 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.48 | CX LogP: 4.07 | CX LogD: 4.07 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.14 | Np Likeness Score: -1.04 |
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):