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ID: ALA4443286
Max Phase: Preclinical
Molecular Formula: C22H17N5O4S
Molecular Weight: 447.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cc(-c2nnc(SCc3ccccc3)n2Cc2ccccc2)cc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C22H17N5O4S/c28-26(29)19-11-18(12-20(13-19)27(30)31)21-23-24-22(32-15-17-9-5-2-6-10-17)25(21)14-16-7-3-1-4-8-16/h1-13H,14-15H2
Standard InChI Key: OOWUCZZRHVPBRQ-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
A-431 6446 Activities
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Associated Targets(non-human)
Mycobacterium tuberculosis 203094 Activities
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Mycobacterium avium 4587 Activities
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Mycobacterium kansasii 6484 Activities
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Staphylococcus aureus 210822 Activities
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Staphylococcus epidermidis 22802 Activities
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Enterococcus faecalis 29875 Activities
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Escherichia coli 133304 Activities
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Klebsiella pneumoniae 43867 Activities
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Serratia marcescens 3237 Activities
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Pseudomonas aeruginosa 123386 Activities
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Candida albicans 78123 Activities
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Pichia kudriavzevii 7448 Activities
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Candida parapsilosis 8521 Activities
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Candida tropicalis 8381 Activities
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Aspergillus fumigatus 16427 Activities
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Aspergillus flavus 8875 Activities
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Lichtheimia corymbifera 940 Activities
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Trichophyton interdigitale 197 Activities
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FAD-dependent decaprenylphosphoryl-beta-D-ribofuranose 2-oxidase 13 Activities
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FAD-dependent decaprenylphosphoryl-beta-D-ribofuranose 2-oxidase 247 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: 447.48 | Molecular Weight (Monoisotopic): 447.1001 | AlogP: 5.10 | #Rotatable Bonds: 8 |
| Polar Surface Area: 116.99 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.11 | CX LogP: 5.68 | CX LogD: 5.68 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.21 | Np Likeness Score: -1.80 |
References
| 1. Karabanovich G, Dušek J, Savková K, Pavliš O, Pávková I, Korábečný J, Kučera T, Kočová Vlčková H, Huszár S, Konyariková Z, Konečná K, Jand'ourek O, Stolaříková J, Korduláková J, Vávrová K, Pávek P, Klimešová V, Hrabálek A, Mikušová K, Roh J.. (2019) Development of 3,5-Dinitrophenyl-Containing 1,2,4-Triazoles and Their Trifluoromethyl Analogues as Highly Efficient Antitubercular Agents Inhibiting Decaprenylphosphoryl-β-d-ribofuranose 2'-Oxidase., 62 (17): [PMID:31393122] [10.1021/acs.jmedchem.9b00912] |
Source
Source(1):