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ID: ALA4777737
Max Phase: Preclinical
Molecular Formula: C17H16ClF3N4O2S
Molecular Weight: 396.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2c(N)c(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.Cl
Standard InChI: InChI=1S/C17H15F3N4O2S.ClH/c1-10-2-4-11(5-3-10)15-14(21)16(17(18,19)20)23-24(15)12-6-8-13(9-7-12)27(22,25)26;/h2-9H,21H2,1H3,(H2,22,25,26);1H
Standard InChI Key: BYSWGQWJBYABSA-UHFFFAOYSA-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: 396.39 | Molecular Weight (Monoisotopic): 396.0868 | AlogP: 3.10 | #Rotatable Bonds: 3 |
| Polar Surface Area: 104.00 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.65 | CX Basic pKa: | CX LogP: 3.18 | CX LogD: 3.18 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.71 | Np Likeness Score: -1.55 |
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):