ID: ALA5275399
Chembl Id: CHEMBL5275399
Max Phase: Preclinical
Molecular Formula: C14H12N4S
Molecular Weight: 268.35
Associated Items:
Canonical SMILES: c1ccc(-c2nc(CNc3ncccn3)cs2)cc1
Standard InChI: InChI=1S/C14H12N4S/c1-2-5-11(6-3-1)13-18-12(10-19-13)9-17-14-15-7-4-8-16-14/h1-8,10H,9H2,(H,15,16,17)
Standard InChI Key: XKFKBRBLLRXTMI-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: 268.35 | Molecular Weight (Monoisotopic): 268.0783 | AlogP: 3.21 | #Rotatable Bonds: 4 |
| Polar Surface Area: 50.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.97 | CX Basic pKa: 3.38 | CX LogP: 2.69 | CX LogD: 2.69 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.79 | Np Likeness Score: -2.22 |
| 1. Zhao W, Sun X, Shi L, Cai SZ, Ma ZR.. (2022) Discovery of novel analogs of KHS101 as transforming acidic coiled coil containing protein 3 (TACC3) inhibitors for the treatment of glioblastoma., 244 [PMID:36332551] [10.1016/j.ejmech.2022.114874] |
Source(1):
