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ID: ALA2260869
Max Phase: Preclinical
Molecular Formula: C32H33ClN8O4
Molecular Weight: 629.12
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(Cc2cnc(/N=C3\C(=O)N(CN4CCN(c5ccccn5)CC4)c4ccc(Cl)cc43)nc2N)cc(OC)c1OC
Standard InChI: InChI=1S/C32H33ClN8O4/c1-43-25-15-20(16-26(44-2)29(25)45-3)14-21-18-36-32(38-30(21)34)37-28-23-17-22(33)7-8-24(23)41(31(28)42)19-39-10-12-40(13-11-39)27-6-4-5-9-35-27/h4-9,15-18H,10-14,19H2,1-3H3,(H2,34,36,38)/b37-28-
Standard InChI Key: HWVJFKSXLQBREC-FSUXQIQLSA-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)
Priestia megaterium 1154 Activities
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Enterobacter 462 Activities
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Salmonella enteritidis 727 Activities
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Salmonella typhi 4293 Activities
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Salmonella typhimurium 15756 Activities
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Proteus mirabilis 3894 Activities
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Edwardsiella tarda 165 Activities
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Escherichia coli 133304 Activities
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Vibrio fluvialis 60 Activities
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Pseudomonas aeruginosa 123386 Activities
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Staphylococcus aureus 210822 Activities
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Shigella sonnei 625 Activities
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Klebsiella pneumoniae 43867 Activities
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Citrobacter freundii 1864 Activities
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Proteus vulgaris 5823 Activities
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Salmonella paratyphi 588 Activities
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Vibrio cholerae 1211 Activities
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Morganella morganii 1291 Activities
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Hepatitis C virus 23859 Activities
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Human immunodeficiency virus 1 70413 Activities
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Mycobacterium tuberculosis 203094 Activities
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Plesiomonas 19 Activities
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Shigella boydii 323 Activities
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Vibrio parahaemolyticus 473 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: 629.12 | Molecular Weight (Monoisotopic): 628.2313 | AlogP: 3.97 | #Rotatable Bonds: 9 |
| Polar Surface Area: 131.53 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 5.76 | CX LogP: 4.96 | CX LogD: 4.96 |
| Aromatic Rings: 4 | Heavy Atoms: 45 | QED Weighted: 0.29 | Np Likeness Score: -1.14 |
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] |
Source
Source(1):