| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5285489
Max Phase: Preclinical
Molecular Formula: C33H43NaO9S
Molecular Weight: 616.77
Associated Items:
Representations
Canonical SMILES: CC(=O)Oc1cc2c(c(C)c1OC(C)=O)C(S(=O)(=O)[O-])C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C.[Na+]
Standard InChI: InChI=1S/C33H44O9S.Na/c1-18-26-21(15-22(41-19(2)34)27(18)42-20(3)35)31(6)12-14-33(8)25-17-30(5,28(36)37)10-9-29(25,4)11-13-32(33,7)24(31)16-23(26)43(38,39)40;/h15-16,23,25H,9-14,17H2,1-8H3,(H,36,37)(H,38,39,40);/q;+1/p-1/t23?,25-,29-,30-,31+,32-,33+;/m1./s1
Standard InChI Key: CCMYJMBLZJWFME-DBTCIOILSA-M
Associated Targets(Human)
COLO 205 50209 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: 616.77 | Molecular Weight (Monoisotopic): 616.2706 | AlogP: 6.47 | #Rotatable Bonds: 4 |
| Polar Surface Area: 144.27 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: -0.85 | CX Basic pKa: | CX LogP: 5.51 | CX LogD: 0.26 |
| Aromatic Rings: 1 | Heavy Atoms: 43 | QED Weighted: 0.17 | Np Likeness Score: 1.97 |
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):