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ID: ALA60350
Max Phase: Preclinical
Molecular Formula: C20H24N2O8
Molecular Weight: 420.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCCCCCNC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
Standard InChI: InChI=1S/C20H24N2O8/c23-13-7-11(8-14(24)17(13)27)19(29)21-5-3-1-2-4-6-22-20(30)12-9-15(25)18(28)16(26)10-12/h7-10,23-28H,1-6H2,(H,21,29)(H,22,30)
Standard InChI Key: UMVKGIFAQHIGKN-UHFFFAOYSA-N
Associated Targets(Human)
CCRF-CEM (65223 Activities)
Associated Targets(non-human)
COMT Catechol O-methyltransferase (43 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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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: 420.42 | Molecular Weight (Monoisotopic): 420.1533 | AlogP: 1.64 | #Rotatable Bonds: 9 |
| 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: 7.73 | CX Basic pKa: | CX LogP: 1.57 | CX LogD: 1.39 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.22 | Np Likeness Score: 0.00 |
References
| 1. Brevitt SE, Tan EW.. (1997) Synthesis and in vitro evaluation of two progressive series of bifunctional polyhydroxybenzamide catechol-O-methyltransferase inhibitors., 40 (13): [PMID:9207944] [10.1021/jm9605187] |
| 2. 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):