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ID: ALA5178214
Max Phase: Preclinical
Molecular Formula: C27H28F3N3O3
Molecular Weight: 499.53
Associated Items:
Representations
Canonical SMILES: COc1ccc2ncc(F)c(CCCN3CCN(C/C=C/c4cc(F)ccc4F)C[C@@H]3C(=O)O)c2c1
Standard InChI: InChI=1S/C27H28F3N3O3/c1-36-20-7-9-25-22(15-20)21(24(30)16-31-25)5-3-11-33-13-12-32(17-26(33)27(34)35)10-2-4-18-14-19(28)6-8-23(18)29/h2,4,6-9,14-16,26H,3,5,10-13,17H2,1H3,(H,34,35)/b4-2+/t26-/m1/s1
Standard InChI Key: XSSZBMPRNHMAKY-VJZHMDQISA-N
Associated Targets(Human)
KCNH2 Tclin HERG (29587 Activities)
Associated Targets(non-human)
Staphylococcus aureus (210822 Activities)
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gyrB DNA gyrase (1168 Activities)
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parC Topoisomerase IV (350 Activities)
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gyrB DNA gyrase (2092 Activities)
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Molecule Features
| 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 |
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: 499.53 | Molecular Weight (Monoisotopic): 499.2083 | AlogP: 4.38 | #Rotatable Bonds: 9 |
| Polar Surface Area: 65.90 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 0.27 | CX Basic pKa: 8.46 | CX LogP: 2.22 | CX LogD: 2.19 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.47 | Np Likeness Score: -0.97 |
References
| 1. Flagstad T, Pedersen MT, Jakobsen TH, Felding J, Tolker-Nielsen T, Givskov M, Qvortrup K, Nielsen TE.. (2022) Solid-phase synthesis and biological evaluation of piperazine-based novel bacterial topoisomerase inhibitors., 57 [PMID:34906671] [10.1016/j.bmcl.2021.128499] |
Source
Source(1):