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ID: ALA5176737
Max Phase: Preclinical
Molecular Formula: C17H14N6O
Molecular Weight: 318.34
Associated Items:
Representations
Canonical SMILES: Nc1nc(C(=O)NCc2ccccn2)cn2c1nc1ccccc12
Standard InChI: InChI=1S/C17H14N6O/c18-15-16-22-12-6-1-2-7-14(12)23(16)10-13(21-15)17(24)20-9-11-5-3-4-8-19-11/h1-8,10H,9H2,(H2,18,21)(H,20,24)
Standard InChI Key: QHIATACMHNLOEM-UHFFFAOYSA-N
Associated Targets(Human)
ADORA2A Tclin Adenosine A2a receptor (16305 Activities)
ADORA1 Tclin Adenosine A1 receptor (17603 Activities)
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ADORA2B Tclin Adenosine A2b receptor (7672 Activities)
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ADORA3 Tchem Adenosine A3 receptor (15931 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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
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Properties
| Molecular Weight: 318.34 | Molecular Weight (Monoisotopic): 318.1229 | AlogP: 1.79 | #Rotatable Bonds: 3 |
| Polar Surface Area: 98.20 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.19 | CX LogP: 0.76 | CX LogD: 0.76 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.60 | Np Likeness Score: -1.80 |
References
| 1. Liu S, Ding W, Huang W, Zhang Z, Guo Y, Zhang Q, Wu L, Li Y, Qin R, Li J, Shi T, Zhang X, Lei J, Hu W.. (2022) Discovery of Novel Benzo[4,5]imidazo[1,2-a]pyrazin-1-amine-3-amide-one Derivatives as Anticancer Human A2A Adenosine Receptor Antagonists., 65 (13.0): [PMID:35714367] [10.1021/acs.jmedchem.2c00101] |
Source
Source(1):