| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4751417
Max Phase: Preclinical
Molecular Formula: C37H40N2O8
Molecular Weight: 640.73
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1OC)Oc1c(O)c(OC)cc3c1[C@H](C2)N(OC)CC3
Standard InChI: InChI=1S/C37H40N2O8/c1-41-30-11-8-23-17-29-35-25(13-15-39(29)45-5)20-34(43-3)36(40)37(35)47-33-21-27-24(19-31(33)42-2)12-14-38(44-4)28(27)16-22-6-9-26(10-7-22)46-32(30)18-23/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m0/s1
Standard InChI Key: YXVGNQHDPPKIQH-VMPREFPWSA-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 |
|---|
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: 640.73 | Molecular Weight (Monoisotopic): 640.2785 | AlogP: 6.72 | #Rotatable Bonds: 5 |
| Polar Surface Area: 91.32 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.19 | CX Basic pKa: 1.29 | CX LogP: 5.56 | CX LogD: 5.55 |
| Aromatic Rings: 4 | Heavy Atoms: 47 | QED Weighted: 0.25 | Np Likeness Score: 1.55 |
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):