ID: ALA5179965
Chembl Id: CHEMBL5179965
PubChem CID: 168273805
Max Phase: Preclinical
Molecular Formula: C23H25ClN2O4
Molecular Weight: 428.92
Associated Items:
Canonical SMILES: CCc1c(C(=O)C(N)=O)c2c(OCC(O)CC)cccn2c1Cc1cccc(Cl)c1
Standard InChI: InChI=1S/C23H25ClN2O4/c1-3-16(27)13-30-19-9-6-10-26-18(12-14-7-5-8-15(24)11-14)17(4-2)20(21(19)26)22(28)23(25)29/h5-11,16,27H,3-4,12-13H2,1-2H3,(H2,25,29)
Standard InChI Key: ZOMIAIWKGIQHOO-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 428.92 | Molecular Weight (Monoisotopic): 428.1503 | AlogP: 3.56 | #Rotatable Bonds: 9 |
| Polar Surface Area: 94.03 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.57 | CX Basic pKa: ┄ | CX LogP: 3.83 | CX LogD: 3.83 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.40 | Np Likeness Score: -0.59 |
| 1. Robello M, Barresi E, Baglini E, Salerno S, Taliani S, Settimo FD.. (2021) The Alpha Keto Amide Moiety as a Privileged Motif in Medicinal Chemistry: Current Insights and Emerging Opportunities., 64 (7.0): [PMID:33764065] [10.1021/acs.jmedchem.0c01808] |
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