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ID: ALA4550896
Max Phase: Preclinical
Molecular Formula: C14H10N2O2
Molecular Weight: 238.25
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc2ccccc2n1)c1ccco1
Standard InChI: InChI=1S/C14H10N2O2/c17-14(12-6-3-9-18-12)16-13-8-7-10-4-1-2-5-11(10)15-13/h1-9H,(H,15,16,17)
Standard InChI Key: WSADRJQHSLAUGY-UHFFFAOYSA-N
Associated Targets(Human)
Transforming protein p21/H-Ras-1 138 Activities
Adenosine A2a receptor 16305 Activities
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Adenosine A1 receptor 17603 Activities
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Adenosine A2b receptor 7672 Activities
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Adenosine A3 receptor 15931 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 238.25 | Molecular Weight (Monoisotopic): 238.0742 | AlogP: 3.08 | #Rotatable Bonds: 2 |
| Polar Surface Area: 55.13 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.34 | CX Basic pKa: 2.03 | CX LogP: 2.88 | CX LogD: 2.88 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.75 | Np Likeness Score: -1.79 |
References
| 1. Erlanson DA, de Esch IJP, Jahnke W, Johnson CN, Mortenson PN.. (2020) Fragment-to-Lead Medicinal Chemistry Publications in 2018., 63 (9): [PMID:31913033] [10.1021/acs.jmedchem.9b01581] |
| 2. Shepherd C, Robinson S, Berizzi A, Thompson LEJ, Bird L, Culurgioni S, Varzandeh S, Rawlins PB, Olsen RHJ, Navratilova IH.. (2022) Surface Plasmon Resonance Screening to Identify Active and Selective Adenosine Receptor Binding Fragments., 13 (7.0): [PMID:35859869] [10.1021/acsmedchemlett.2c00099] |
Source
Source(1):