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ID: ALA3397839
Max Phase: Preclinical
Molecular Formula: C6H12O3
Molecular Weight: 132.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC[C@H]1[C@H](O)CC[C@@H]1O
Standard InChI: InChI=1S/C6H12O3/c7-3-4-5(8)1-2-6(4)9/h4-9H,1-3H2/t4-,5+,6-
Standard InChI Key: GUCSQZDNSSBJAW-FPFOFBBKSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
HeLa 62764 Activities
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MT4 17854 Activities
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Associated Targets(non-human)
Human immunodeficiency virus 2 5592 Activities
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Human immunodeficiency virus 1 70413 Activities
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Human immunodeficiency virus type 1 reverse transcriptase 18245 Activities
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Felid alphaherpesvirus 1 460 Activities
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Feline coronavirus 624 Activities
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Influenza A virus 11224 Activities
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Punta Toro virus 1491 Activities
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Sindbis virus 1599 Activities
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Human respirovirus 3 1674 Activities
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Human orthopneumovirus 392 Activities
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Coxsackievirus 559 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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L1210 27553 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: 132.16 | Molecular Weight (Monoisotopic): 132.0786 | AlogP: -0.89 | #Rotatable Bonds: 1 |
| Polar Surface Area: 60.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -1.32 | CX LogD: -1.32 |
| Aromatic Rings: 0 | Heavy Atoms: 9 | QED Weighted: 0.43 | Np Likeness Score: 2.02 |
References
| 1. Hamon N, Slusarczyk M, Serpi M, Balzarini J, McGuigan C.. (2015) Synthesis and biological evaluation of phosphoramidate prodrugs of two analogues of 2-deoxy-d-ribose-1-phosphate directed to the discovery of two carbasugars as new potential anti-HIV leads., 23 (4): [PMID:25616343] [10.1016/j.bmc.2014.12.039] |
Source
Source(1):