ID: ALA5275087
Chembl Id: CHEMBL5275087
Max Phase: Preclinical
Molecular Formula: C18H12F3N3O2
Molecular Weight: 359.31
Associated Items:
Canonical SMILES: COc1ccc(-n2nc3c4ccc(C(F)(F)F)cc4[nH]cc-3c2=O)cc1
Standard InChI: InChI=1S/C18H12F3N3O2/c1-26-12-5-3-11(4-6-12)24-17(25)14-9-22-15-8-10(18(19,20)21)2-7-13(15)16(14)23-24/h2-9,22H,1H3
Standard InChI Key: PCMQRFVEVSSEOT-UHFFFAOYSA-N
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| 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 |
| 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: 359.31 | Molecular Weight (Monoisotopic): 359.0882 | AlogP: 3.85 | #Rotatable Bonds: 2 |
| Polar Surface Area: 59.91 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.40 | CX Basic pKa: 2.18 | CX LogP: 3.14 | CX LogD: 3.14 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.59 | Np Likeness Score: -1.24 |
| 1. Simeone X, Iorio MT, Siebert DCB, Rehman S, Schnürch M, Mihovilovic MD, Ernst M.. (2019) Defined concatenated α6α1β3γ2 GABAA receptor constructs reveal dual action of pyrazoloquinolinone allosteric modulators., 27 (14): [PMID:31186146] [10.1016/j.bmc.2019.06.006] |
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