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ID: ALA3746692
Max Phase: Preclinical
Molecular Formula: C21H15N7O
Molecular Weight: 381.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ncnc2[nH]cnc12)c1cccc(-c2cccc(-n3ccnc3)c2)c1
Standard InChI: InChI=1S/C21H15N7O/c29-21(27-20-18-19(24-11-23-18)25-12-26-20)16-5-1-3-14(9-16)15-4-2-6-17(10-15)28-8-7-22-13-28/h1-13H,(H2,23,24,25,26,27,29)
Standard InChI Key: BOJDTGZTTFMWRE-UHFFFAOYSA-N
Associated Targets(Human)
Cytosolic purine 5'-nucleotidase 72 Activities
RL 305 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 |
|---|
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: 381.40 | Molecular Weight (Monoisotopic): 381.1338 | AlogP: 3.46 | #Rotatable Bonds: 4 |
| Polar Surface Area: 101.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.75 | CX Basic pKa: 6.02 | CX LogP: 2.80 | CX LogD: 2.76 |
| Aromatic Rings: 5 | Heavy Atoms: 29 | QED Weighted: 0.50 | Np Likeness Score: -1.61 |
References
| 1. Marton Z, Guillon R, Krimm I, Preeti, Rahimova R, Egron D, Jordheim LP, Aghajari N, Dumontet C, Périgaud C, Lionne C, Peyrottes S, Chaloin L.. (2015) Identification of Noncompetitive Inhibitors of Cytosolic 5'-Nucleotidase II Using a Fragment-Based Approach., 58 (24): [PMID:26599519] [10.1021/acs.jmedchem.5b01616] |
Source
Source(1):