| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272947
Max Phase: Preclinical
Molecular Formula: C41H52ClNO4
Molecular Weight: 658.32
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC(c5cn(C)c6cc(Cl)ccc56)c5c(cc(OC)c(OC)c5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
Standard InChI: InChI=1S/C41H52ClNO4/c1-24-34-27(28-23-43(7)30-19-25(42)11-12-26(28)30)20-32-39(4,29(34)21-31(45-8)35(24)46-9)16-18-41(6)33-22-38(3,36(44)47-10)14-13-37(33,2)15-17-40(32,41)5/h11-12,19-21,23,27,33H,13-18,22H2,1-10H3/t27?,33-,37-,38-,39+,40-,41+/m1/s1
Standard InChI Key: HZUURLXJPPUOMK-CRCNDQPWSA-N
Associated Targets(Human)
Bel-7402 4577 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 658.32 | Molecular Weight (Monoisotopic): 657.3585 | AlogP: 10.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.69 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 9.69 | CX LogD: 9.69 |
| Aromatic Rings: 3 | Heavy Atoms: 47 | QED Weighted: 0.21 | Np Likeness Score: 1.39 |
References
| 1. Hou W, Liu B, Xu H.. (2020) Celastrol: Progresses in structure-modifications, structure-activity relationships, pharmacology and toxicology., 189 [PMID:31991334] [10.1016/j.ejmech.2020.112081] |
Source
Source(1):