ID: ALA2261727
Chembl Id: CHEMBL2261727
PubChem CID: 76323018
Max Phase: Preclinical
Molecular Formula: C25H17NO3
Molecular Weight: 379.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(c1ccccc1)c1cc(C(=O)c2ccccc2)c(=O)[nH]c1-c1ccccc1
Standard InChI: InChI=1S/C25H17NO3/c27-23(18-12-6-2-7-13-18)20-16-21(24(28)19-14-8-3-9-15-19)25(29)26-22(20)17-10-4-1-5-11-17/h1-16H,(H,26,29)
Standard InChI Key: QGAILZIDFDOLKM-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 379.42 | Molecular Weight (Monoisotopic): 379.1208 | AlogP: 4.50 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.00 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.79 | CX Basic pKa: ┄ | CX LogP: 3.85 | CX LogD: 3.84 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.52 | Np Likeness Score: -0.26 |
| 1. Mosti L, Fossa P, Menozzi G, Trincavelli L, Floreani M. (2008) Quinolinedione nucleus as a novel scaffold for A1 and A2A adenosine receptor antagonists, 17 (9): [10.1007/s00044-008-9100-9] |
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