ID: ALA1595473
Chembl Id: CHEMBL1595473
PubChem CID: 5305368
Max Phase: Preclinical
Molecular Formula: C22H20N2O3
Molecular Weight: 360.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1cc(/C=C/c2ccc(N3CCOCC3)cc2)nc2ccccc12
Standard InChI: InChI=1S/C22H20N2O3/c25-22(26)20-15-17(23-21-4-2-1-3-19(20)21)8-5-16-6-9-18(10-7-16)24-11-13-27-14-12-24/h1-10,15H,11-14H2,(H,25,26)/b8-5+
Standard InChI Key: AIZKGCWIXTVRGO-VMPITWQZSA-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 |
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| Molecular Weight: 360.41 | Molecular Weight (Monoisotopic): 360.1474 | AlogP: 3.94 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.66 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.58 | CX Basic pKa: 1.66 | CX LogP: 4.25 | CX LogD: 0.90 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.76 | Np Likeness Score: -1.01 |
| 1. PubChem BioAssay data set, |
| 2. Lee H, Ren J, Pesavento RP, Ojeda I, Rice AJ, Lv H, Kwon Y, Johnson ME.. (2019) Identification and design of novel small molecule inhibitors against MERS-CoV papain-like protease via high-throughput screening and molecular modeling., 27 (10): [PMID:30940566] [10.1016/j.bmc.2019.03.050] |
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