| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5285995
Max Phase: Preclinical
Molecular Formula: C21H28N2O2S
Molecular Weight: 372.53
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(S(=O)(=O)N2CCC(NCc3ccccc3)CC2)c(C)c1
Standard InChI: InChI=1S/C21H28N2O2S/c1-16-13-17(2)21(18(3)14-16)26(24,25)23-11-9-20(10-12-23)22-15-19-7-5-4-6-8-19/h4-8,13-14,20,22H,9-12,15H2,1-3H3
Standard InChI Key: SEISGAHKMOISPP-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: 372.53 | Molecular Weight (Monoisotopic): 372.1871 | AlogP: 3.55 | #Rotatable Bonds: 5 |
| Polar Surface Area: 49.41 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.51 | CX LogP: 3.94 | CX LogD: 1.85 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.87 | Np Likeness Score: -1.39 |
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):