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ID: ALA3397777
Max Phase: Preclinical
Molecular Formula: C20H11BrCl3NO3
Molecular Weight: 499.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Oc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)c(Cl)c1)c1ccc(Br)cc1
Standard InChI: InChI=1S/C20H11BrCl3NO3/c21-12-3-1-11(2-4-12)20(27)28-18-8-5-13(22)9-15(18)19(26)25-14-6-7-16(23)17(24)10-14/h1-10H,(H,25,26)
Standard InChI Key: YHTHJWLKRDXRKR-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
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 sp. 726 Activities
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Trichosporon asahii 679 Activities
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Candida albicans 78123 Activities
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Candida tropicalis 8381 Activities
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Pichia kudriavzevii 7448 Activities
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Nakaseomyces glabratus 9108 Activities
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Aspergillus fumigatus 16427 Activities
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Lichtheimia corymbifera 940 Activities
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Trichophyton mentagrophytes 4846 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 499.57 | Molecular Weight (Monoisotopic): 496.8988 | AlogP: 6.88 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.97 | CX Basic pKa: | CX LogP: 7.31 | CX LogD: 7.31 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.31 | Np Likeness Score: -1.49 |
References
| 1. Krátký M, Bősze S, Baranyai Z, Szabó I, Stolaříková J, Paraskevopoulos G, Vinšová J.. (2015) Synthesis and in vitro biological evaluation of 2-(phenylcarbamoyl)phenyl 4-substituted benzoates., 23 (4): [PMID:25593095] [10.1016/j.bmc.2014.12.019] |
Source
Source(1):