ID: ALA4438770
Chembl Id: CHEMBL4438770
PubChem CID: 155513238
Max Phase: Preclinical
Molecular Formula: C24H28FN3O4
Molecular Weight: 441.50
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OC(C)(C)C)c(NC(=O)OCC)c1
Standard InChI: InChI=1S/C24H28FN3O4/c1-6-14-28(16-17-8-10-18(25)11-9-17)19-12-13-20(26-23(30)32-24(3,4)5)21(15-19)27-22(29)31-7-2/h1,8-13,15H,7,14,16H2,2-5H3,(H,26,30)(H,27,29)
Standard InChI Key: PHUNLNCZCLKHCM-UHFFFAOYSA-N
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| 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 |
| 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: 441.50 | Molecular Weight (Monoisotopic): 441.2064 | AlogP: 5.38 | #Rotatable Bonds: 7 |
| Polar Surface Area: 79.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.28 | CX Basic pKa: ┄ | CX LogP: 5.30 | CX LogD: 5.30 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.56 | Np Likeness Score: -1.44 |
| 1. Wang L, Qiao GH, Hu HN, Gao ZB, Nan FJ.. (2019) Discovery of Novel Retigabine Derivatives as Potent KCNQ4 and KCNQ5 Channel Agonists with Improved Specificity., 10 (1): [PMID:30655942] [10.1021/acsmedchemlett.8b00315] |
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