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ID: ALA3409789
Max Phase: Preclinical
Molecular Formula: C26H36N2O6
Molecular Weight: 472.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCCCCCCCCCCCNC(=O)c1cccc(O)c1O)c1cccc(O)c1O
Standard InChI: InChI=1S/C26H36N2O6/c29-21-15-11-13-19(23(21)31)25(33)27-17-9-7-5-3-1-2-4-6-8-10-18-28-26(34)20-14-12-16-22(30)24(20)32/h11-16,29-32H,1-10,17-18H2,(H,27,33)(H,28,34)
Standard InChI Key: WMDFUHGSMKSQDS-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: 472.58 | Molecular Weight (Monoisotopic): 472.2573 | AlogP: 4.57 | #Rotatable Bonds: 15 |
| Polar Surface Area: 139.12 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.01 | CX Basic pKa: | CX LogP: 6.14 | CX LogD: 6.04 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.17 | Np Likeness Score: -0.15 |
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):