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ID: ALA2260868
Max Phase: Preclinical
Molecular Formula: C34H36ClN7O5
Molecular Weight: 658.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(N2CCN(CN3C(=O)/C(=N\c4ncc(Cc5cc(OC)c(OC)c(OC)c5)c(N)n4)c4cc(Cl)ccc43)CC2)c1
Standard InChI: InChI=1S/C34H36ClN7O5/c1-44-25-7-5-6-24(18-25)41-12-10-40(11-13-41)20-42-27-9-8-23(35)17-26(27)30(33(42)43)38-34-37-19-22(32(36)39-34)14-21-15-28(45-2)31(47-4)29(16-21)46-3/h5-9,15-19H,10-14,20H2,1-4H3,(H2,36,37,39)/b38-30-
Standard InChI Key: ZRIRZMAODYRVCQ-ZREQDNEKSA-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)
Salmonella typhimurium 15756 Activities
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Proteus mirabilis 3894 Activities
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Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 Activities
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Morganella morganii 1291 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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Proteus vulgaris 5823 Activities
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Edwardsiella tarda 165 Activities
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Vibrio fluvialis 60 Activities
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Klebsiella pneumoniae 43867 Activities
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Shigella sonnei 625 Activities
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Vibrio cholerae 1211 Activities
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Salmonella paratyphi 588 Activities
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Staphylococcus aureus 210822 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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Vibrio parahaemolyticus 473 Activities
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Vibrio mimicus 31 Activities
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Shigella boydii 323 Activities
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Plesiomonas 19 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: 658.16 | Molecular Weight (Monoisotopic): 657.2466 | AlogP: 4.58 | #Rotatable Bonds: 10 |
| Polar Surface Area: 127.87 | 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: 5.23 | CX LogP: 5.43 | CX LogD: 5.43 |
| Aromatic Rings: 4 | Heavy Atoms: 47 | QED Weighted: 0.26 | Np Likeness Score: -0.96 |
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):