ID: ALA1368663
Chembl Id: CHEMBL1368663
PubChem CID: 1643368
Max Phase: Preclinical
Molecular Formula: C12H13NO2S
Molecular Weight: 235.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCC(=O)/C=C1\Sc2ccccc2N1C
Standard InChI: InChI=1S/C12H13NO2S/c1-13-10-5-3-4-6-11(10)16-12(13)7-9(14)8-15-2/h3-7H,8H2,1-2H3/b12-7-
Standard InChI Key: LCYKHXBIGHNLSH-GHXNOFRVSA-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: 235.31 | Molecular Weight (Monoisotopic): 235.0667 | AlogP: 2.29 | #Rotatable Bonds: 3 |
| Polar Surface Area: 29.54 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.75 | CX LogD: 2.75 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.75 | Np Likeness Score: -0.92 |
| 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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