ID: ALA5284382
Chembl Id: CHEMBL5284382
Max Phase: Preclinical
Molecular Formula: C18H21N5O2S
Molecular Weight: 371.47
Associated Items:
Canonical SMILES: Cc1ccc(Nc2nc(NS(=O)(=O)c3cc(C)c(C)cc3C)n[nH]2)cc1
Standard InChI: InChI=1S/C18H21N5O2S/c1-11-5-7-15(8-6-11)19-17-20-18(22-21-17)23-26(24,25)16-10-13(3)12(2)9-14(16)4/h5-10H,1-4H3,(H3,19,20,21,22,23)
Standard InChI Key: GSNDLMRDKBWGLD-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: 371.47 | Molecular Weight (Monoisotopic): 371.1416 | AlogP: 3.58 | #Rotatable Bonds: 5 |
| Polar Surface Area: 99.77 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.79 | CX Basic pKa: 1.27 | CX LogP: 4.94 | CX LogD: 4.34 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.64 | Np Likeness Score: -1.84 |
| 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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