| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5279764
Max Phase: Preclinical
Molecular Formula: C25H22N4O4S
Molecular Weight: 474.54
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C/c2ccc(NC(=O)CSc3nnc(-c4ccncc4)o3)cc2)cc(OC)c1
Standard InChI: InChI=1S/C25H22N4O4S/c1-31-21-13-18(14-22(15-21)32-2)4-3-17-5-7-20(8-6-17)27-23(30)16-34-25-29-28-24(33-25)19-9-11-26-12-10-19/h3-15H,16H2,1-2H3,(H,27,30)/b4-3+
Standard InChI Key: YIIQSKNOXKHPMO-ONEGZZNKSA-N
Associated Targets(Human)
SiHa 2051 Activities
MDA-MB-231 73002 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 474.54 | Molecular Weight (Monoisotopic): 474.1362 | AlogP: 5.05 | #Rotatable Bonds: 9 |
| Polar Surface Area: 99.37 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.68 | CX Basic pKa: 2.48 | CX LogP: 3.70 | CX LogD: 3.70 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.27 | Np Likeness Score: -1.48 |
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):