ID: ALA5269859
Chembl Id: CHEMBL5269859
Max Phase: Preclinical
Molecular Formula: C18H20ClN5S
Molecular Weight: 373.91
Associated Items:
Canonical SMILES: CC(C)CNc1ccnc(NCc2csc(-c3ccc(Cl)cc3)n2)n1
Standard InChI: InChI=1S/C18H20ClN5S/c1-12(2)9-21-16-7-8-20-18(24-16)22-10-15-11-25-17(23-15)13-3-5-14(19)6-4-13/h3-8,11-12H,9-10H2,1-2H3,(H2,20,21,22,24)
Standard InChI Key: KUONEDFEQUGOFF-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: 373.91 | Molecular Weight (Monoisotopic): 373.1128 | AlogP: 4.93 | #Rotatable Bonds: 7 |
| 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: 7.17 | CX LogP: 4.61 | CX LogD: 4.41 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.61 | Np Likeness Score: -1.96 |
| 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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