ID: ALA5288231
Chembl Id: CHEMBL5288231
Max Phase: Preclinical
Molecular Formula: C18H19N5S
Molecular Weight: 337.45
Associated Items:
Canonical SMILES: c1ccc(-c2nc(CNc3nccc(N4CCCC4)n3)cs2)cc1
Standard InChI: InChI=1S/C18H19N5S/c1-2-6-14(7-3-1)17-21-15(13-24-17)12-20-18-19-9-8-16(22-18)23-10-4-5-11-23/h1-3,6-9,13H,4-5,10-12H2,(H,19,20,22)
Standard InChI Key: SWTLLAOPNTXGEU-UHFFFAOYSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 337.45 | Molecular Weight (Monoisotopic): 337.1361 | AlogP: 3.81 | #Rotatable Bonds: 5 |
| Polar Surface Area: 53.94 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.06 | CX LogP: 3.80 | CX LogD: 3.64 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.77 | Np Likeness Score: -2.21 |
| 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] |
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