| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5272954
Max Phase: Preclinical
Molecular Formula: C29H29N3O7S
Molecular Weight: 563.63
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C/c2ccc(NC(=O)CSc3nnc(-c4cc(OC)c(OC)c(OC)c4)o3)cc2)cc(OC)c1
Standard InChI: InChI=1S/C29H29N3O7S/c1-34-22-12-19(13-23(16-22)35-2)7-6-18-8-10-21(11-9-18)30-26(33)17-40-29-32-31-28(39-29)20-14-24(36-3)27(38-5)25(15-20)37-4/h6-16H,17H2,1-5H3,(H,30,33)/b7-6+
Standard InChI Key: KQZVDGVXLANYHX-VOTSOKGWSA-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: 563.63 | Molecular Weight (Monoisotopic): 563.1726 | AlogP: 5.68 | #Rotatable Bonds: 12 |
| Polar Surface Area: 114.17 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.68 | CX Basic pKa: | CX LogP: 4.44 | CX LogD: 4.44 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.17 | Np Likeness Score: -1.06 |
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):