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ID: ALA2260871
Max Phase: Preclinical
Molecular Formula: C40H38ClFN8O7
Molecular Weight: 797.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(Cc2cnc(/N=C3\C(=O)N(CN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)c4ccc(Cl)cc43)nc2N)cc(OC)c1OC
Standard InChI: InChI=1S/C40H38ClFN8O7/c1-55-32-13-21(14-33(56-2)36(32)57-3)12-22-18-44-40(46-37(22)43)45-34-25-15-23(41)4-7-29(25)50(38(34)52)20-47-8-10-48(11-9-47)31-17-30-26(16-28(31)42)35(51)27(39(53)54)19-49(30)24-5-6-24/h4,7,13-19,24H,5-6,8-12,20H2,1-3H3,(H,53,54)(H2,43,44,46)/b45-34-
Standard InChI Key: HDJUMCOZKYEHMY-MBLPBCRHSA-N
Associated Targets(Human)
MT4 17854 Activities
Huh-7 12904 Activities
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CCRF-CEM 65223 Activities
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Associated Targets(non-human)
Vero 26788 Activities
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Klebsiella pneumoniae 43867 Activities
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Salmonella typhimurium 15756 Activities
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Human immunodeficiency virus 1 70413 Activities
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Mycobacterium tuberculosis 203094 Activities
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Hepatitis C virus 23859 Activities
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Human immunodeficiency virus type 1 reverse transcriptase 18245 Activities
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Vibrio cholerae 1211 Activities
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Staphylococcus aureus 210822 Activities
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Shigella boydii 323 Activities
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Escherichia coli 133304 Activities
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Citrobacter freundii 1864 Activities
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Pseudomonas aeruginosa 123386 Activities
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Morganella morganii 1291 Activities
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Plesiomonas 19 Activities
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Salmonella enteritidis 727 Activities
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Shigella sonnei 625 Activities
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Salmonella typhi 4293 Activities
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Salmonella paratyphi 588 Activities
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Vibrio parahaemolyticus 473 Activities
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Enterobacter 462 Activities
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Priestia megaterium 1154 Activities
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Proteus mirabilis 3894 Activities
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Edwardsiella tarda 165 Activities
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Proteus vulgaris 5823 Activities
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Vibrio fluvialis 60 Activities
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Vibrio mimicus 31 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: 797.24 | Molecular Weight (Monoisotopic): 796.2536 | AlogP: 5.06 | #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: 5.87 | CX Basic pKa: 3.99 | CX LogP: 5.45 | CX LogD: 3.77 |
| Aromatic Rings: 5 | Heavy Atoms: 57 | QED Weighted: 0.18 | Np Likeness Score: -0.79 |
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] |
Source
Source(1):