| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5287158
Max Phase: Preclinical
Molecular Formula: C19H29NO3S
Molecular Weight: 351.51
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)N2CCC(C3CCC(C)CC3)CC2)cc1
Standard InChI: InChI=1S/C19H29NO3S/c1-15-3-5-16(6-4-15)17-11-13-20(14-12-17)24(21,22)19-9-7-18(23-2)8-10-19/h7-10,15-17H,3-6,11-14H2,1-2H3
Standard InChI Key: UXFNPAJUNCCCDO-UHFFFAOYSA-N
Associated Targets(Human)
DLD-1 17511 Activities
HCT-116 91556 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: 351.51 | Molecular Weight (Monoisotopic): 351.1868 | AlogP: 3.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.61 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.89 | CX LogD: 3.89 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.83 | Np Likeness Score: -0.94 |
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):