ID: ALA1394251
Chembl Id: CHEMBL1394251
PubChem CID: 16749979
Max Phase: Preclinical
Molecular Formula: C19H14N2O3S
Molecular Weight: 350.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCc1ccco1)c1ccc(-n2sc3ccccc3c2=O)cc1
Standard InChI: InChI=1S/C19H14N2O3S/c22-18(20-12-15-4-3-11-24-15)13-7-9-14(10-8-13)21-19(23)16-5-1-2-6-17(16)25-21/h1-11H,12H2,(H,20,22)
Standard InChI Key: HRFSFFXXTXEMAV-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 350.40 | Molecular Weight (Monoisotopic): 350.0725 | AlogP: 3.58 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.24 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.10 | CX LogD: 3.10 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.61 | Np Likeness Score: -1.57 |
| 1. PubChem BioAssay data set, |
| 2. Gao K, Wang R, Chen J, Tepe JJ, Huang F, Wei GW.. (2021) Perspectives on SARS-CoV-2 Main Protease Inhibitors., 64 (23.0): [PMID:34798775] [10.1021/acs.jmedchem.1c00409] |
Source(2):
