ID: ALA5274151
Chembl Id: CHEMBL5274151
Max Phase: Preclinical
Molecular Formula: C17H17N5S
Molecular Weight: 323.43
Associated Items:
Canonical SMILES: c1ccc(-c2nc(CNc3nccc(N4CCC4)n3)cs2)cc1
Standard InChI: InChI=1S/C17H17N5S/c1-2-5-13(6-3-1)16-20-14(12-23-16)11-19-17-18-8-7-15(21-17)22-9-4-10-22/h1-3,5-8,12H,4,9-11H2,(H,18,19,21)
Standard InChI Key: LUXJFZBHVLTCOX-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: 323.43 | Molecular Weight (Monoisotopic): 323.1205 | AlogP: 3.42 | #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: 3.28 | CX LogD: 3.13 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.78 | Np Likeness Score: -2.32 |
| 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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