ID: ALA5270819
Chembl Id: CHEMBL5270819
Max Phase: Preclinical
Molecular Formula: C17H19N5O2S
Molecular Weight: 357.44
Associated Items:
Canonical SMILES: Cc1cc(C)c(S(=O)(=O)Nc2n[nH]c(Nc3ccccc3)n2)cc1C
Standard InChI: InChI=1S/C17H19N5O2S/c1-11-9-13(3)15(10-12(11)2)25(23,24)22-17-19-16(20-21-17)18-14-7-5-4-6-8-14/h4-10H,1-3H3,(H3,18,19,20,21,22)
Standard InChI Key: KAGVUUVAKVRERC-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: 357.44 | Molecular Weight (Monoisotopic): 357.1259 | AlogP: 3.27 | #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: 1.26 | CX LogP: 4.42 | CX LogD: 3.83 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.65 | Np Likeness Score: -1.81 |
| 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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