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ID: ALA4799320
Max Phase: Preclinical
Molecular Formula: C16H12F3N3O2
Molecular Weight: 335.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O/N=C1\C(c2ccccc2)=NN(c2ccccc2)C1(O)C(F)(F)F
Standard InChI: InChI=1S/C16H12F3N3O2/c17-16(18,19)15(23)14(21-24)13(11-7-3-1-4-8-11)20-22(15)12-9-5-2-6-10-12/h1-10,23-24H/b21-14+
Standard InChI Key: OOLFFSYGFOPFMN-KGENOOAVSA-N
Associated Targets(non-human)
Mycobacterium tuberculosis 203094 Activities
Neisseria gonorrhoeae 1461 Activities
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Escherichia coli 133304 Activities
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Klebsiella pneumoniae 43867 Activities
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Proteus vulgaris 5823 Activities
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Serratia marcescens 3237 Activities
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Shigella flexneri 1836 Activities
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Pseudomonas aeruginosa 123386 Activities
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Streptococcus pyogenes 16140 Activities
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Staphylococcus aureus 210822 Activities
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Trichophyton rubrum 3646 Activities
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Nannizzia gypsea 2039 Activities
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Trichophyton tonsurans 138 Activities
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Trichophyton violaceum 39 Activities
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Trichophyton interdigitale 197 Activities
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Epidermophyton floccosum 561 Activities
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Candida albicans 78123 Activities
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Rattus norvegicus 775804 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: 335.29 | Molecular Weight (Monoisotopic): 335.0882 | AlogP: 2.99 | #Rotatable Bonds: 2 |
| Polar Surface Area: 68.42 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.01 | CX Basic pKa: 1.47 | CX LogP: 4.82 | CX LogD: 4.73 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.65 | Np Likeness Score: -0.53 |
References
| 1. Burgart YV,Agafonova NA,Shchegolkov EV,Krasnykh OP,Kushch SO,Evstigneeva NP,Gerasimova NA,Maslova VV,Triandafilova GA,Solodnikov SY,Ulitko MV,Makhaeva GF,Rudakova EV,Borisevich SS,Zilberberg NV,Kungurov NV,Saloutin VI,Chupakhin ON. (2020) Multiple biological active 4-aminopyrazoles containing trifluoromethyl and their 4-nitroso-precursors: Synthesis and evaluation., 208 [PMID:32932211] [10.1016/j.ejmech.2020.112768] |
Source
Source(1):