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ID: ALA3409781
Max Phase: Preclinical
Molecular Formula: C18H20N2O8
Molecular Weight: 392.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCCCNC(=O)c1ccc(O)c(O)c1O)c1ccc(O)c(O)c1O
Standard InChI: InChI=1S/C18H20N2O8/c21-11-5-3-9(13(23)15(11)25)17(27)19-7-1-2-8-20-18(28)10-4-6-12(22)16(26)14(10)24/h3-6,21-26H,1-2,7-8H2,(H,19,27)(H,20,28)
Standard InChI Key: HXJJSEHXAVFDGT-UHFFFAOYSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
Associated Targets(non-human)
Human immunodeficiency virus 1 70413 Activities
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Human immunodeficiency virus 2 5592 Activities
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Hepatitis C virus 23859 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: 392.36 | Molecular Weight (Monoisotopic): 392.1220 | AlogP: 0.86 | #Rotatable Bonds: 7 |
| Polar Surface Area: 179.58 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 8 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.79 | CX Basic pKa: | CX LogP: 1.98 | CX LogD: 1.82 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.25 | Np Likeness Score: -0.02 |
References
| 1. 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(1):