| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5284923
Max Phase: Preclinical
Molecular Formula: C20H32N2O3S
Molecular Weight: 380.55
Associated Items:
Representations
Canonical SMILES: CC1CCN(C2CCN(S(=O)(=O)c3ccc(OC(C)C)cc3)CC2)CC1
Standard InChI: InChI=1S/C20H32N2O3S/c1-16(2)25-19-4-6-20(7-5-19)26(23,24)22-14-10-18(11-15-22)21-12-8-17(3)9-13-21/h4-7,16-18H,8-15H2,1-3H3
Standard InChI Key: IYFJBRFRYIEECW-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 |
|---|
Properties
| Molecular Weight: 380.55 | Molecular Weight (Monoisotopic): 380.2134 | AlogP: 3.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 49.85 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.90 | CX LogP: 2.81 | CX LogD: 1.30 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.79 | Np Likeness Score: -1.55 |
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):