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ID: ALA3747263
Max Phase: Preclinical
Molecular Formula: C19H21F6N3S
Molecular Weight: 437.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
Standard InChI: InChI=1S/C19H21F6N3S/c1-2-11-10-28-4-3-12(11)5-16(28)9-26-17(29)27-15-7-13(18(20,21)22)6-14(8-15)19(23,24)25/h2,6-8,11-12,16H,1,3-5,9-10H2,(H2,26,27,29)/t11-,12-,16-/m0/s1
Standard InChI Key: KEUVRHPXPNRLPD-MKBNYLNASA-N
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 Activities
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Galleria mellonella 128 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 437.45 | Molecular Weight (Monoisotopic): 437.1360 | AlogP: 4.91 | #Rotatable Bonds: 4 |
| Polar Surface Area: 27.30 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.43 | CX Basic pKa: 8.65 | CX LogP: 4.99 | CX LogD: 3.72 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.40 | Np Likeness Score: -0.96 |
References
| 1. Dolan N, Gavin DP, Eshwika A, Kavanagh K, McGinley J, Stephens JC.. (2016) Synthesis, antibacterial and anti-MRSA activity, in vivo toxicity and a structure-activity relationship study of a quinoline thiourea., 26 (2): [PMID:26639761] [10.1016/j.bmcl.2015.11.058] |
Source
Source(1):