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ID: ALA4551375
Max Phase: Preclinical
Molecular Formula: C18H13F4N3OS2
Molecular Weight: 427.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1nc(SCc2ccc(C(F)(F)F)cc2)nc(SCc2ccccc2F)[nH]1
Standard InChI: InChI=1S/C18H13F4N3OS2/c19-14-4-2-1-3-12(14)10-28-17-24-15(26)23-16(25-17)27-9-11-5-7-13(8-6-11)18(20,21)22/h1-8H,9-10H2,(H,23,24,25,26)
Standard InChI Key: IBDHTKQKRGIOSQ-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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HepG2 (196354 Activities)
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MCF7 (126967 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: 427.45 | Molecular Weight (Monoisotopic): 427.0436 | AlogP: 4.91 | #Rotatable Bonds: 6 |
| Polar Surface Area: 58.64 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.53 | CX Basic pKa: | CX LogP: 5.83 | CX LogD: 4.93 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.45 | Np Likeness Score: -1.82 |
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):