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ID: ALA2260867
Max Phase: Preclinical
Molecular Formula: C28H32ClN7O4
Molecular Weight: 566.06
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(Cc2cnc(/N=C3\C(=O)N(CN4CCN(C)CC4)c4ccc(Cl)cc43)nc2N)cc(OC)c1OC
Standard InChI: InChI=1S/C28H32ClN7O4/c1-34-7-9-35(10-8-34)16-36-21-6-5-19(29)14-20(21)24(27(36)37)32-28-31-15-18(26(30)33-28)11-17-12-22(38-2)25(40-4)23(13-17)39-3/h5-6,12-15H,7-11,16H2,1-4H3,(H2,30,31,33)/b32-24-
Standard InChI Key: LKFDGIBYNQGNON-TZHWMEPESA-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)
Priestia megaterium 1154 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 typhimurium 15756 Activities
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Proteus mirabilis 3894 Activities
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Proteus vulgaris 5823 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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Morganella morganii 1291 Activities
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Shigella sonnei 625 Activities
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Klebsiella pneumoniae 43867 Activities
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Edwardsiella tarda 165 Activities
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Enterobacter 462 Activities
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Vibrio cholerae 1211 Activities
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Salmonella paratyphi 588 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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Shigella boydii 323 Activities
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Plesiomonas 19 Activities
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Vibrio mimicus 31 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: 566.06 | Molecular Weight (Monoisotopic): 565.2204 | AlogP: 3.00 | #Rotatable Bonds: 8 |
| 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: 7.31 | CX LogP: 3.70 | CX LogD: 3.44 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.44 | Np Likeness Score: -0.80 |
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):