| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5270628
Max Phase: Preclinical
Molecular Formula: C20H31N3O2S
Molecular Weight: 377.55
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(S(=O)(=O)N2CCC(N3CN4CCC3CC4)CC2)c(C)c1
Standard InChI: InChI=1S/C20H31N3O2S/c1-15-12-16(2)20(17(3)13-15)26(24,25)22-10-6-19(7-11-22)23-14-21-8-4-18(23)5-9-21/h12-13,18-19H,4-11,14H2,1-3H3
Standard InChI Key: GVTSQCWXGPYGBL-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 |
|---|
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: 377.55 | Molecular Weight (Monoisotopic): 377.2137 | AlogP: 2.50 | #Rotatable Bonds: 3 |
| Polar Surface Area: 43.86 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.02 | CX LogP: 2.56 | CX LogD: 1.84 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.81 | Np Likeness Score: -1.00 |
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):