| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5281526
Max Phase: Preclinical
Molecular Formula: C24H32N2O2S
Molecular Weight: 412.60
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2ccc(S(=O)(=O)N3CCC(N4CCC(C)CC4)CC3)cc2)cc1
Standard InChI: InChI=1S/C24H32N2O2S/c1-19-3-5-21(6-4-19)22-7-9-24(10-8-22)29(27,28)26-17-13-23(14-18-26)25-15-11-20(2)12-16-25/h3-10,20,23H,11-18H2,1-2H3
Standard InChI Key: GPWPWQYEHFUXOH-UHFFFAOYSA-N
Associated Targets(Human)
3-beta-hydroxysteroid-delta(8),delta(7)-isomerase 102 Activities
7-dehydrocholesterol reductase 35 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 412.60 | Molecular Weight (Monoisotopic): 412.2184 | AlogP: 4.55 | #Rotatable Bonds: 4 |
| Polar Surface Area: 40.62 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.89 | CX LogP: 4.35 | CX LogD: 2.85 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.74 | Np Likeness Score: -1.32 |
References
| 1. Phull MS, Jadav SS, Gundla R, Mainkar PS.. (2021) A perspective on medicinal chemistry approaches towards adenomatous polyposis coli and Wnt signal based colorectal cancer inhibitors., 212 [PMID:33445154] [10.1016/j.ejmech.2020.113149] |
Source
Source(1):