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ID: ALA5221011
Max Phase: Preclinical
Molecular Formula: C19H18F3NO2
Molecular Weight: 349.35
Associated Items:
Representations
Canonical SMILES: FC(F)(F)CCCn1c2ccccc2c2c(OCC3CO3)cccc21
Standard InChI: InChI=1S/C19H18F3NO2/c20-19(21,22)9-4-10-23-15-6-2-1-5-14(15)18-16(23)7-3-8-17(18)25-12-13-11-24-13/h1-3,5-8,13H,4,9-12H2
Standard InChI Key: HEWJKZRPSUEJNP-UHFFFAOYSA-N
Associated Targets(non-human)
Acinetobacter baumannii 41033 Activities
Staphylococcus aureus 210822 Activities
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Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 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: 349.35 | Molecular Weight (Monoisotopic): 349.1290 | AlogP: 4.91 | #Rotatable Bonds: 6 |
| Polar Surface Area: 26.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.51 | CX LogD: 4.51 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.59 | Np Likeness Score: -0.49 |
References
| 1. Liu J, Li H, Li H, Fang S, Shi J, Chen Y, Zhong R, Liu S, Lin S.. (2021) Rational Design of Dipicolylamine-Containing Carbazole Amphiphiles Combined with Zn2+ as Potent Broad-Spectrum Antibacterial Agents with a Membrane-Disruptive Mechanism., 64 (14.0): [PMID:34235929] [10.1021/acs.jmedchem.1c00858] |
Source
Source(1):