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ID: ALA1096330
Max Phase: Preclinical
Molecular Formula: C33H33ClFN7O4
Molecular Weight: 646.12
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(Cc2cnc(/N=C3\C(=O)N(CN4CCN(c5ccc(F)cc5)CC4)c4ccc(Cl)cc43)nc2N)cc(OC)c1OC
Standard InChI: InChI=1S/C33H33ClFN7O4/c1-44-27-15-20(16-28(45-2)30(27)46-3)14-21-18-37-33(39-31(21)36)38-29-25-17-22(34)4-9-26(25)42(32(29)43)19-40-10-12-41(13-11-40)24-7-5-23(35)6-8-24/h4-9,15-18H,10-14,19H2,1-3H3,(H2,36,37,39)/b38-29-
Standard InChI Key: FLYPQZBUDJSMFZ-ZDNCSJAVSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
MT4 17854 Activities
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Huh-7 12904 Activities
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Associated Targets(non-human)
Human immunodeficiency virus 3636 Activities
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Vibrio fluvialis 60 Activities
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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 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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Staphylococcus aureus 210822 Activities
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Morganella morganii 1291 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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Vibrio parahaemolyticus 473 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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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: 646.12 | Molecular Weight (Monoisotopic): 645.2267 | AlogP: 4.72 | #Rotatable Bonds: 9 |
| 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: 5.19 | CX LogP: 5.73 | CX LogD: 5.73 |
| Aromatic Rings: 4 | Heavy Atoms: 46 | QED Weighted: 0.28 | Np Likeness Score: -1.07 |
References
| 1. Pawar V, Lokwani D, Bhandari S, Mitra D, Sabde S, Bothara K, Madgulkar A.. (2010) Design of potential reverse transcriptase inhibitor containing Isatin nucleus using molecular modeling studies., 18 (9): [PMID:20381364] [10.1016/j.bmc.2010.03.030] |
| 2. 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):