| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4745800
Max Phase: Preclinical
Molecular Formula: C38H42N2O7
Molecular Weight: 638.76
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(OC)CC3
Standard InChI: InChI=1S/C38H42N2O7/c1-39-15-13-25-20-32(42-3)34-22-28(25)29(39)17-23-7-10-27(11-8-23)46-33-19-24(9-12-31(33)41-2)18-30-36-26(14-16-40(30)45-6)21-35(43-4)37(44-5)38(36)47-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1
Standard InChI Key: ISBSKKSDTPRNKX-KYJUHHDHSA-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: 638.76 | Molecular Weight (Monoisotopic): 638.2992 | AlogP: 7.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 71.09 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.19 | CX LogP: 6.09 | CX LogD: 5.24 |
| Aromatic Rings: 4 | Heavy Atoms: 47 | QED Weighted: 0.23 | Np Likeness Score: 1.65 |
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):