| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4757277
Max Phase: Preclinical
Molecular Formula: C37H38N2O8
Molecular Weight: 638.72
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(OC)[C@@H]5C2)OCO4)CCN1OC
Standard InChI: InChI=1S/C37H38N2O8/c1-40-30-10-7-23-16-28-27-20-33(31(41-2)18-24(27)11-13-38(28)42-3)47-37-35-25(19-34-36(37)45-21-44-34)12-14-39(43-4)29(35)15-22-5-8-26(9-6-22)46-32(30)17-23/h5-10,17-20,28-29H,11-16,21H2,1-4H3/t28-,29+/m1/s1
Standard InChI Key: NEZCMOHYIOQPBK-WDYNHAJCSA-N
Associated Targets(Human)
MRC5 9203 Activities
Associated Targets(non-human)
Human coronavirus OC43 66 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 638.72 | Molecular Weight (Monoisotopic): 638.2628 | AlogP: 6.74 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.32 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 1.25 | CX LogP: 5.64 | CX LogD: 5.64 |
| Aromatic Rings: 4 | Heavy Atoms: 47 | QED Weighted: 0.24 | Np Likeness Score: 1.56 |
References
| 1. Choudhry N,Zhao X,Xu D,Zanin M,Chen W,Yang Z,Chen J. (2020) Chinese Therapeutic Strategy for Fighting COVID-19 and Potential Small-Molecule Inhibitors against Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2)., 63 (22.0): [PMID:32845145] [10.1021/acs.jmedchem.0c00626] |
Source
Source(1):