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ID: ALA2260873
Max Phase: Preclinical
Molecular Formula: C41H39ClF2N8O7
Molecular Weight: 829.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(Cc2cnc(/N=C3\C(=O)N(CN4CCN(c5c(F)cc6c(=O)c(C(=O)O)cn(C7CC7)c6c5F)CC4C)c4ccc(Cl)cc43)nc2N)cc(OC)c1OC
Standard InChI: InChI=1S/C41H39ClF2N8O7/c1-20-17-49(35-28(43)15-26-34(32(35)44)51(24-6-7-24)18-27(36(26)53)40(55)56)9-10-50(20)19-52-29-8-5-23(42)14-25(29)33(39(52)54)47-41-46-16-22(38(45)48-41)11-21-12-30(57-2)37(59-4)31(13-21)58-3/h5,8,12-16,18,20,24H,6-7,9-11,17,19H2,1-4H3,(H,55,56)(H2,45,46,48)/b47-33-
Standard InChI Key: LIOSFWFIXDBVPW-GYHSTGKTSA-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)
Vero 26788 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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Klebsiella pneumoniae 43867 Activities
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Vibrio cholerae 1211 Activities
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Salmonella paratyphi 588 Activities
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Shigella sonnei 625 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 parahaemolyticus 473 Activities
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Salmonella typhimurium 15756 Activities
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Morganella morganii 1291 Activities
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Shigella boydii 323 Activities
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Plesiomonas 19 Activities
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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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Vibrio fluvialis 60 Activities
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Vibrio mimicus 31 Activities
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Pseudomonas aeruginosa 123386 Activities
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Staphylococcus aureus 210822 Activities
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Citrobacter freundii 1864 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: 829.26 | Molecular Weight (Monoisotopic): 828.2598 | AlogP: 5.59 | #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: 5.76 | CX Basic pKa: 3.76 | CX LogP: 6.00 | CX LogD: 4.22 |
| Aromatic Rings: 5 | Heavy Atoms: 59 | QED Weighted: 0.17 | Np Likeness Score: -0.66 |
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):