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ID: ALA3133416
Max Phase: Preclinical
Molecular Formula: C23H20N2O4
Molecular Weight: 388.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(OC1C=CC(n2ccc(=O)n(Cc3ccccc3)c2=O)C1)c1ccccc1
Standard InChI: InChI=1S/C23H20N2O4/c26-21-13-14-24(23(28)25(21)16-17-7-3-1-4-8-17)19-11-12-20(15-19)29-22(27)18-9-5-2-6-10-18/h1-14,19-20H,15-16H2
Standard InChI Key: YTSNWZDQHQNOFZ-UHFFFAOYSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
Associated Targets(non-human)
Human alphaherpesvirus 3 4092 Activities
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Punta Toro virus 1491 Activities
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Sindbis virus 1599 Activities
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Mammalian orthoreovirus 1 1523 Activities
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Human respirovirus 3 1674 Activities
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Influenza B virus 2113 Activities
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Influenza A virus H3N2 588 Activities
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Influenza A virus 11224 Activities
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Respiratory syncytial virus 3434 Activities
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Coxsackievirus B4 2249 Activities
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Vesicular stomatitis virus 4460 Activities
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Vaccinia virus 4609 Activities
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Human alphaherpesvirus 2 4932 Activities
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Human alphaherpesvirus 1 11089 Activities
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Feline coronavirus 624 Activities
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Human immunodeficiency virus type 1 reverse transcriptase 18245 Activities
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Human immunodeficiency virus 1 70413 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 388.42 | Molecular Weight (Monoisotopic): 388.1423 | AlogP: 2.78 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.30 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.66 | CX LogD: 3.66 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.50 | Np Likeness Score: 0.04 |
References
| 1. Matyugina ES, Valuev-Elliston VT, Babkov DA, Novikov MS, Ivanov AV, Kochetkov SN, Balzarini J, Seley-Radtke KL, Khandazhinskaya AL. (2013) 5-Nor carbocyclic nucleosides: unusual nonnucleoside inhibitors of HIV-1 reverse transcriptase, 4 (4): [10.1039/C3MD00036B] |
| 2. Matyugina ES, Valuev-Elliston VT, Geisman AN, Novikov MS, Chizhov AO, Kochetkov SN, Seley-Radtke KL, Khandazhinskaya AL. (2013) Structure-activity evaluation of new uracil-based non-nucleoside inhibitors of HIV reverse transcriptase, 4 (11): [10.1039/C3MD00225J] |
Source
Source(1):