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ID: ALA4464742
Max Phase: Preclinical
Molecular Formula: C18H12ClF4N3OS2
Molecular Weight: 461.89
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1nc(SCc2cc(F)cc(C(F)(F)F)c2)nc(SCc2cccc(Cl)c2)[nH]1
Standard InChI: InChI=1S/C18H12ClF4N3OS2/c19-13-3-1-2-10(5-13)8-28-16-24-15(27)25-17(26-16)29-9-11-4-12(18(21,22)23)7-14(20)6-11/h1-7H,8-9H2,(H,24,25,26,27)
Standard InChI Key: PPRMMCNAGBLMOC-UHFFFAOYSA-N
Associated Targets(Human)
TOP2A Tclin DNA topoisomerase II alpha (6317 Activities)
TOP2B Tclin DNA topoisomerase II beta (959 Activities)
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MCF7 (126967 Activities)
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HepG2 (196354 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 461.89 | Molecular Weight (Monoisotopic): 461.0046 | AlogP: 5.56 | #Rotatable Bonds: 6 |
| Polar Surface Area: 58.64 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.13 | CX Basic pKa: | CX LogP: 6.43 | CX LogD: 5.51 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.38 | Np Likeness Score: -2.05 |
References
| 1. Bergant K, Janežič M, Valjavec K, Sosič I, Pajk S, Štampar M, Žegura B, Gobec S, Filipič M, Perdih A.. (2019) Structure-guided optimization of 4,6-substituted-1,3,5-triazin-2(1H)-ones as catalytic inhibitors of human DNA topoisomerase IIα., 175 [PMID:31096154] [10.1016/j.ejmech.2019.04.055] |
Source
Source(1):