ID: ALA5280798
Chembl Id: CHEMBL5280798
Max Phase: Preclinical
Molecular Formula: C18H21N5O3S
Molecular Weight: 387.47
Associated Items:
Canonical SMILES: COc1cccc(Nc2nc(NS(=O)(=O)c3cc(C)c(C)cc3C)n[nH]2)c1
Standard InChI: InChI=1S/C18H21N5O3S/c1-11-8-13(3)16(9-12(11)2)27(24,25)23-18-20-17(21-22-18)19-14-6-5-7-15(10-14)26-4/h5-10H,1-4H3,(H3,19,20,21,22,23)
Standard InChI Key: LKGFCIJGFFTAPD-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 387.47 | Molecular Weight (Monoisotopic): 387.1365 | AlogP: 3.28 | #Rotatable Bonds: 6 |
| Polar Surface Area: 109.00 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.79 | CX Basic pKa: 1.25 | CX LogP: 4.26 | CX LogD: 3.67 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.60 | Np Likeness Score: -1.85 |
| 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] |
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