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ID: ALA3133417
Max Phase: Preclinical
Molecular Formula: C24H22N2O4
Molecular Weight: 402.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(Cn2c(=O)ccn(C3C=CC(OC(=O)c4ccccc4)C3)c2=O)cc1
Standard InChI: InChI=1S/C24H22N2O4/c1-17-7-9-18(10-8-17)16-26-22(27)13-14-25(24(26)29)20-11-12-21(15-20)30-23(28)19-5-3-2-4-6-19/h2-14,20-21H,15-16H2,1H3
Standard InChI Key: ZDJFVFYJAYZNFC-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: 402.45 | Molecular Weight (Monoisotopic): 402.1580 | AlogP: 3.09 | #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: 4.17 | CX LogD: 4.17 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: -0.09 |
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] |
Source
Source(1):