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ID: ALA5081058
Max Phase: Preclinical
Molecular Formula: C12H9F6N2P
Molecular Weight: 180.21
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: F[PH](F)(F)(F)(F)F.c1cnc2c(c1)ccc1cccnc12
Standard InChI: InChI=1S/C12H8N2.F6HP/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-7(2,3,4,5)6/h1-8H;7H
Standard InChI Key: YKJWZKVBQACITL-UHFFFAOYSA-N
Associated Targets(Human)
A549 127892 Activities
U-251 51189 Activities
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SH-SY5Y 11521 Activities
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Associated Targets(non-human)
H22 575 Activities
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Mus musculus 284745 Activities
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B16 5829 Activities
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Staphylococcus aureus 210822 Activities
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Escherichia coli 133304 Activities
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Streptococcus 3973 Activities
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Streptococcus pneumoniae 31063 Activities
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Proteus vulgaris 5823 Activities
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Pseudomonas amygdali pv. tabaci 9 Activities
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Cryptococcus neoformans 21258 Activities
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Candida albicans 78123 Activities
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Trichophyton rubrum 3646 Activities
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Corynebacterium 58 Activities
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Pasteurella multocida 1166 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: 180.21 | Molecular Weight (Monoisotopic): 180.0687 | AlogP: 2.78 | #Rotatable Bonds: 0 |
| Polar Surface Area: 25.78 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.80 | CX LogP: 2.29 | CX LogD: 2.29 |
| Aromatic Rings: 3 | Heavy Atoms: 14 | QED Weighted: 0.50 | Np Likeness Score: -0.52 |
References
| 1. Zhao Z, Li X, Cui Z, Tong T, Zhang Y, Zhang Y, Yang X, Keerthiga R, Fu C, Fu A.. (2022) Synthesis of Hemiprotonic Phenanthroline-Phenanthroline+ Compounds with both Antitumor and Antimicrobial Activity., 65 (3.0): [PMID:35073076] [10.1021/acs.jmedchem.1c01982] |
Source
Source(1):