ID: ALA3233809
Chembl Id: CHEMBL3233809
Cas Number: 1581755-39-6
PubChem CID: 86276129
Max Phase: Preclinical
Molecular Formula: C27H31N3O2
Molecular Weight: 429.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)Nc1cccc(CNC(=O)C2CCN([C@H](C)c3cccc4ccccc34)CC2)c1
Standard InChI: InChI=1S/C27H31N3O2/c1-19(25-12-6-9-22-8-3-4-11-26(22)25)30-15-13-23(14-16-30)27(32)28-18-21-7-5-10-24(17-21)29-20(2)31/h3-12,17,19,23H,13-16,18H2,1-2H3,(H,28,32)(H,29,31)/t19-/m1/s1
Standard InChI Key: YQRGVYYHRJBSOR-LJQANCHMSA-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: 429.56 | Molecular Weight (Monoisotopic): 429.2416 | AlogP: 4.89 | #Rotatable Bonds: 6 |
| Polar Surface Area: 61.44 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.60 | CX LogP: 3.77 | CX LogD: 1.59 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.59 | Np Likeness Score: -1.45 |
| 1. Báez-Santos YM, Barraza SJ, Wilson MW, Agius MP, Mielech AM, Davis NM, Baker SC, Larsen SD, Mesecar AD.. (2014) X-ray structural and biological evaluation of a series of potent and highly selective inhibitors of human coronavirus papain-like proteases., 57 (6): [PMID:24568342] [10.1021/jm401712t] |
| 2. Valipour M.. (2022) Chalcone-amide, a privileged backbone for the design and development of selective SARS-CoV/SARS-CoV-2 papain-like protease inhibitors., 240 [PMID:35797899] [10.1016/j.ejmech.2022.114572] |
| 3. Tan H, Hu Y, Jadhav P, Tan B, Wang J.. (2022) Progress and Challenges in Targeting the SARS-CoV-2 Papain-like Protease., 65 (11.0): [PMID:35620927] [10.1021/acs.jmedchem.2c00303] |
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