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ID: ALA2260874
Max Phase: Preclinical
Molecular Formula: C34H36ClN7O4
Molecular Weight: 642.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(Cc2cnc(/N=C3\C(=O)N(CN4CCN(Cc5ccccc5)CC4)c4ccc(Cl)cc43)nc2N)cc(OC)c1OC
Standard InChI: InChI=1S/C34H36ClN7O4/c1-44-28-16-23(17-29(45-2)31(28)46-3)15-24-19-37-34(39-32(24)36)38-30-26-18-25(35)9-10-27(26)42(33(30)43)21-41-13-11-40(12-14-41)20-22-7-5-4-6-8-22/h4-10,16-19H,11-15,20-21H2,1-3H3,(H2,36,37,39)/b38-30-
Standard InChI Key: LFGDOHGTYALFBL-ZREQDNEKSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
Huh-7 12904 Activities
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MT4 17854 Activities
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Associated Targets(non-human)
Pseudomonas aeruginosa 123386 Activities
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Shigella sonnei 625 Activities
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Klebsiella pneumoniae 43867 Activities
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Priestia megaterium 1154 Activities
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Enterobacter 462 Activities
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Citrobacter freundii 1864 Activities
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Salmonella enteritidis 727 Activities
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Salmonella typhi 4293 Activities
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Salmonella paratyphi 588 Activities
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Salmonella typhimurium 15756 Activities
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Proteus mirabilis 3894 Activities
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Proteus vulgaris 5823 Activities
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Edwardsiella tarda 165 Activities
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Escherichia coli 133304 Activities
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Vibrio cholerae 1211 Activities
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Vibrio fluvialis 60 Activities
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Staphylococcus aureus 210822 Activities
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Morganella morganii 1291 Activities
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Hepatitis C virus 23859 Activities
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Mycobacterium tuberculosis 203094 Activities
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Human immunodeficiency virus 1 70413 Activities
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Shigella boydii 323 Activities
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Plesiomonas 19 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
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Properties
| Molecular Weight: 642.16 | Molecular Weight (Monoisotopic): 641.2517 | AlogP: 4.57 | #Rotatable Bonds: 10 |
| Polar Surface Area: 118.64 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 7.27 | CX LogP: 5.42 | CX LogD: 5.18 |
| Aromatic Rings: 4 | Heavy Atoms: 46 | QED Weighted: 0.27 | Np Likeness Score: -0.82 |
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):