ID: ALA11350
Chembl Id: CHEMBL11350
PubChem CID: 44267478
Max Phase: Preclinical
Molecular Formula: C27H25N5O4
Molecular Weight: 483.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NC1=CC=CC2C(=O)C=C(c3nn[nH]n3)OC12)c1ccc(OCCCCc2ccccc2)cc1
Standard InChI: InChI=1S/C27H25N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17,21,25H,4-5,9,16H2,(H,28,34)(H,29,30,31,32)
Standard InChI Key: GEOTZKLBJDSZEX-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: 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: 483.53 | Molecular Weight (Monoisotopic): 483.1907 | AlogP: 3.41 | #Rotatable Bonds: 9 |
| Polar Surface Area: 119.09 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.28 | CX Basic pKa: | CX LogP: 3.61 | CX LogD: 2.16 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.45 | Np Likeness Score: -0.08 |
| 1. 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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