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ID: ALA2260872
Max Phase: Preclinical
Molecular Formula: C40H39ClF2N8O7
Molecular Weight: 817.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CN4C(=O)/C(=N\c5ncc(Cc6cc(OC)c(OC)c(OC)c6)c(N)n5)c5cc(Cl)ccc54)C(C)C3)c(F)c21
Standard InChI: InChI=1S/C40H39ClF2N8O7/c1-6-48-18-26(39(54)55)35(52)25-15-27(42)34(31(43)33(25)48)49-9-10-50(20(2)17-49)19-51-28-8-7-23(41)14-24(28)32(38(51)53)46-40-45-16-22(37(44)47-40)11-21-12-29(56-3)36(58-5)30(13-21)57-4/h7-8,12-16,18,20H,6,9-11,17,19H2,1-5H3,(H,54,55)(H2,44,45,47)/b46-32-
Standard InChI Key: NPJAUZBKKKFYHB-CXPAJFSZSA-N
Associated Targets(Human)
Huh-7 12904 Activities
MT4 17854 Activities
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CCRF-CEM 65223 Activities
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Associated Targets(non-human)
Vero 26788 Activities
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Plesiomonas 19 Activities
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Shigella boydii 323 Activities
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Mycobacterium tuberculosis 203094 Activities
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Human immunodeficiency virus 1 70413 Activities
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Hepatitis C virus 23859 Activities
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Klebsiella pneumoniae 43867 Activities
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Shigella sonnei 625 Activities
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Escherichia coli 133304 Activities
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Proteus vulgaris 5823 Activities
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Pseudomonas aeruginosa 123386 Activities
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Morganella morganii 1291 Activities
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Proteus mirabilis 3894 Activities
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Edwardsiella tarda 165 Activities
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Staphylococcus aureus 210822 Activities
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Salmonella typhimurium 15756 Activities
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Vibrio cholerae 1211 Activities
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Vibrio mimicus 31 Activities
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Priestia megaterium 1154 Activities
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Salmonella typhi 4293 Activities
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Salmonella paratyphi 588 Activities
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Vibrio fluvialis 60 Activities
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Enterobacter 462 Activities
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Salmonella enteritidis 727 Activities
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Citrobacter freundii 1864 Activities
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Vibrio parahaemolyticus 473 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: 817.25 | Molecular Weight (Monoisotopic): 816.2598 | AlogP: 5.28 | #Rotatable Bonds: 11 |
| Polar Surface Area: 177.94 | Molecular Species: ACID | HBA: 13 | HBD: 2 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 5.76 | CX Basic pKa: 3.76 | CX LogP: 5.89 | CX LogD: 4.11 |
| Aromatic Rings: 5 | Heavy Atoms: 58 | QED Weighted: 0.18 | Np Likeness Score: -0.72 |
References
| 1. Sriram D, Bal TR, Yogeeswari P. (2005) Synthesis, Antiviral and Antibacterial Activities of Isatin Mannich Bases, 14 (4): [10.1007/s00044-005-0135-x] |
| 2. Xu Z, Zhao SJ, Lv ZS, Gao F, Wang Y, Zhang F, Bai L, Deng JL.. (2019) Fluoroquinolone-isatin hybrids and their biological activities., 162 [PMID:30453247] [10.1016/j.ejmech.2018.11.032] |
| 3. Girase PS, Dhawan S, Kumar V, Shinde SR, Palkar MB, Karpoormath R.. (2021) An appraisal of anti-mycobacterial activity with structure-activity relationship of piperazine and its analogues: A review., 210 [PMID:33190957] [10.1016/j.ejmech.2020.112967] |
Source
Source(1):