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ID: ALA2051757
Max Phase: Preclinical
Molecular Formula: C11H14N4O3
Molecular Weight: 250.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ccn2[C@H]1C[C@@H](O)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C11H14N4O3/c12-10-5-1-2-15(11(5)14-4-13-10)6-3-7(16)9(18)8(6)17/h1-2,4,6-9,16-18H,3H2,(H2,12,13,14)/t6-,7+,8+,9-/m0/s1
Standard InChI Key: DEXGSOQQTISOEO-KDXUFGMBSA-N
Associated Targets(Human)
HEL (6614 Activities)
E6SM (1586 Activities)
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HeLa (62764 Activities)
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CCRF-CEM (65223 Activities)
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Associated Targets(non-human)
Trypanosoma brucei (78846 Activities)
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Vero (26788 Activities)
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Respiratory syncytial virus (3434 Activities)
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MDCK (10148 Activities)
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Ahcy Adenosylhomocysteinase (45 Activities)
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Adora1 Adenosine A1 receptor (6163 Activities)
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Adora2a Adenosine A2a receptor (3360 Activities)
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Adora3 Adenosine A3 receptor (846 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: 250.26 | Molecular Weight (Monoisotopic): 250.1066 | AlogP: -0.96 | #Rotatable Bonds: 1 |
| Polar Surface Area: 117.42 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.95 | CX Basic pKa: 6.23 | CX LogP: -1.44 | CX LogD: -1.47 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.52 | Np Likeness Score: 0.75 |
References
| 1. Siddiqi SM, Chen X, Rao J, Schneller SW, Ikeda S, Snoeck R, Andrei G, Balzarini J, De Clercq E.. (1995) 3-deaza- and 7-deaza-5'-noraristeromycin and their antiviral properties., 38 (6): [PMID:7699695] [10.1021/jm00006a023] |
| 2. Siddiqi SM, Jacobson KA, Esker JL, Olah ME, Ji XD, Melman N, Tiwari KN, Secrist JA, Schneller SW, Cristalli G.. (1995) Search for new purine- and ribose-modified adenosine analogues as selective agonists and antagonists at adenosine receptors., 38 (7): [PMID:7707320] [10.1021/jm00007a014] |
| 3. Seley KL, Schneller SW, Rattendi D, Bacchi CJ.. (1997) (+)-7-Deaza-5'-noraristeromycin as an anti-trypanosomal agent., 40 (4): [PMID:9046353] [10.1021/jm9605039] |
| 4. Seley KL, Schneller SW, Rattendi D, Lane S, Bacchi CJ.. (1997) Synthesis and anti-trypanosomal activity of various 8-aza-7-deaza-5'noraristeromycin derivatives., 40 (4): [PMID:9046354] [10.1021/jm9606148] |
Source
Source(1):