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ID: ALA3110070
Max Phase: Preclinical
Molecular Formula: C10H12FN5O3
Molecular Weight: 269.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1O
Standard InChI: InChI=1S/C10H12FN5O3/c11-10-14-7(12)6-8(15-10)16(3-13-6)9-5(18)1-4(2-17)19-9/h3-5,9,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,9+/m0/s1
Standard InChI Key: PCVQISHHKVORII-OBXARNEKSA-N
Associated Targets(Human)
Liver microsome (8277 Activities)
Plasma (7708 Activities)
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Caco-2 (12174 Activities)
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MOLT-4 (49676 Activities)
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ADA Tclin Adenosine deaminase (129 Activities)
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Associated Targets(non-human)
Mus musculus (284745 Activities)
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Trypanosoma brucei brucei (13300 Activities)
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Trypanosoma brucei (78846 Activities)
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L929 (3802 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: 269.24 | Molecular Weight (Monoisotopic): 269.0924 | AlogP: -0.81 | #Rotatable Bonds: 2 |
| Polar Surface Area: 119.31 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.53 | CX Basic pKa: 0.76 | CX LogP: -0.78 | CX LogD: -0.78 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.61 | Np Likeness Score: 1.10 |
References
| 1. Vodnala SK, Lundbäck T, Yeheskieli E, Sjöberg B, Gustavsson AL, Svensson R, Olivera GC, Eze AA, de Koning HP, Hammarström LG, Rottenberg ME.. (2013) Structure-activity relationships of synthetic cordycepin analogues as experimental therapeutics for African trypanosomiasis., 56 (24): [PMID:24283924] [10.1021/jm401530a] |
Source
Source(1):