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ID: ALA594783
Max Phase: Preclinical
Molecular Formula: C16H16N2O4
Molecular Weight: 300.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCNC(=O)c1ccccc1O)c1ccccc1O
Standard InChI: InChI=1S/C16H16N2O4/c19-13-7-3-1-5-11(13)15(21)17-9-10-18-16(22)12-6-2-4-8-14(12)20/h1-8,19-20H,9-10H2,(H,17,21)(H,18,22)
Standard InChI Key: LWNOWAINQJDXCQ-UHFFFAOYSA-N
Associated Targets(Human)
Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
Geminin 128009 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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CCRF-CEM 65223 Activities
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Associated Targets(non-human)
3-oxoacyl-[acyl-carrier-protein] synthase 3 287 Activities
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Beta-lactamase AmpC 62480 Activities
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Plasmodium falciparum 966862 Activities
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Human immunodeficiency virus 1 70413 Activities
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Human immunodeficiency virus 2 5592 Activities
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Vaccinia virus 4609 Activities
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Vesicular stomatitis virus 4460 Activities
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Coxsackievirus B4 2249 Activities
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Respiratory syncytial virus 3434 Activities
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Human respirovirus 3 1674 Activities
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Reovirus sp. 323 Activities
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Sindbis virus 1599 Activities
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Influenza A virus H3N2 588 Activities
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Influenza A virus 11224 Activities
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Punta Toro virus 1491 Activities
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Feline coronavirus 624 Activities
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Felid alphaherpesvirus 1 460 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: 300.31 | Molecular Weight (Monoisotopic): 300.1110 | AlogP: 1.26 | #Rotatable Bonds: 5 |
| Polar Surface Area: 98.66 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.89 | CX Basic pKa: | CX LogP: 2.62 | CX LogD: 2.49 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.62 | Np Likeness Score: -0.47 |
References
| 1. Cheng K, Zheng QZ, Qian Y, Shi L, Zhao J, Zhu HL.. (2009) Synthesis, antibacterial activities and molecular docking studies of peptide and Schiff bases as targeted antibiotics., 17 (23): [PMID:19884012] [10.1016/j.bmc.2009.10.037] |
| 2. PubChem BioAssay data set, |
| 3. Rivero-Buceta E, Carrero P, Doyagüez EG, Madrona A, Quesada E, Camarasa MJ, Peréz-Pérez MJ, Leyssen P, Paeshuyse J, Balzarini J, Neyts J, San-Félix A.. (2015) Linear and branched alkyl-esters and amides of gallic acid and other (mono-, di- and tri-) hydroxy benzoyl derivatives as promising anti-HCV inhibitors., 92 [PMID:25617695] [10.1016/j.ejmech.2015.01.033] |
Source
Source(2):