| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5285729
Max Phase: Preclinical
Molecular Formula: C19H31N2O2S+
Molecular Weight: 351.54
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(S(=O)(=O)N2CCC([N+]3(C)CCCC3)CC2)c(C)c1
Standard InChI: InChI=1S/C19H31N2O2S/c1-15-13-16(2)19(17(3)14-15)24(22,23)20-9-7-18(8-10-20)21(4)11-5-6-12-21/h13-14,18H,5-12H2,1-4H3/q+1
Standard InChI Key: CSLOOASRIMZQEA-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: 351.54 | Molecular Weight (Monoisotopic): 351.2101 | AlogP: 3.01 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.38 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -1.16 | CX LogD: -1.16 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.79 | Np Likeness Score: -0.81 |
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):