| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5283163
Max Phase: Preclinical
Molecular Formula: C35H45N3O5
Molecular Weight: 587.76
Associated Items:
Representations
Canonical SMILES: COc1cc(-n2cc(-c3cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c3)nn2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2
Standard InChI: InChI=1S/C35H45N3O5/c1-21(2)9-8-10-22(3)11-12-26-28(39)16-23(17-29(26)40)27-20-38(37-36-27)25-15-24-18-31-34(4,5)32(41)13-14-35(31,6)43-33(24)30(19-25)42-7/h9,11,15-17,19-20,31-32,39-41H,8,10,12-14,18H2,1-7H3/b22-11+/t31-,32-,35-/m1/s1
Standard InChI Key: VOXDMVZGEDBMIW-XKBAZTDFSA-N
Associated Targets(Human)
SF-295 48000 Activities
Panel NCI-60 (60 carcinoma cell lines) 1088 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 |
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Properties
| Molecular Weight: 587.76 | Molecular Weight (Monoisotopic): 587.3359 | AlogP: 7.08 | #Rotatable Bonds: 8 |
| Polar Surface Area: 109.86 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.58 | CX Basic pKa: | CX LogP: 7.58 | CX LogD: 7.56 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.24 | Np Likeness Score: 1.38 |
References
| 1. Stockdale DP, Beutler JA, Wiemer DF.. (2022) Substitution of a triazole for the central olefin in biologically active stilbenes., 75 [PMID:36096344] [10.1016/j.bmcl.2022.128980] |
Source
Source(1):