ID: ALA5281433
Chembl Id: CHEMBL5281433
Max Phase: Preclinical
Molecular Formula: C20H23N5S
Molecular Weight: 365.51
Associated Items:
Canonical SMILES: c1ccc(-c2nc(CNc3nccc(NC4CCCCC4)n3)cs2)cc1
Standard InChI: InChI=1S/C20H23N5S/c1-3-7-15(8-4-1)19-24-17(14-26-19)13-22-20-21-12-11-18(25-20)23-16-9-5-2-6-10-16/h1,3-4,7-8,11-12,14,16H,2,5-6,9-10,13H2,(H2,21,22,23,25)
Standard InChI Key: ROALZJVDIFVDHW-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: 365.51 | Molecular Weight (Monoisotopic): 365.1674 | AlogP: 4.96 | #Rotatable Bonds: 6 |
| Polar Surface Area: 62.73 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.15 | CX LogP: 4.56 | CX LogD: 4.37 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.65 | Np Likeness Score: -1.76 |
| 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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