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ID: ALA4777984
Max Phase: Preclinical
Molecular Formula: C9H9ClF3N3S
Molecular Weight: 247.25
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cl.Cn1nc(C(F)(F)F)c(N)c1-c1cccs1
Standard InChI: InChI=1S/C9H8F3N3S.ClH/c1-15-7(5-3-2-4-16-5)6(13)8(14-15)9(10,11)12;/h2-4H,13H2,1H3;1H
Standard InChI Key: JCOBKZZORWAXAT-UHFFFAOYSA-N
Associated Targets(Human)
HeLa 62764 Activities
NHDF 1164 Activities
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Associated Targets(non-human)
Mycobacterium tuberculosis 203094 Activities
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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: 247.25 | Molecular Weight (Monoisotopic): 247.0391 | AlogP: 2.75 | #Rotatable Bonds: 1 |
| Polar Surface Area: 43.84 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.18 | CX LogD: 2.18 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.84 | Np Likeness Score: -1.99 |
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):