| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4578286
Max Phase: Preclinical
Molecular Formula: C26H35NO4
Molecular Weight: 425.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCC(O)(c4ccccc4)CC3)[C@@H]2CC1
Standard InChI: InChI=1S/C26H35NO4/c1-18-7-6-12-25(2)23(31-25)22-20(11-10-18)21(24(28)30-22)17-27-15-13-26(29,14-16-27)19-8-4-3-5-9-19/h3-5,7-9,20-23,29H,6,10-17H2,1-2H3/b18-7+/t20-,21-,22-,23+,25+/m0/s1
Standard InChI Key: CIRGPEGOCMNYOX-XCZONPMISA-N
Associated Targets(Human)
MEC1 72 Activities
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: 425.57 | Molecular Weight (Monoisotopic): 425.2566 | AlogP: 3.81 | #Rotatable Bonds: 3 |
| Polar Surface Area: 62.30 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 14.00 | CX Basic pKa: 8.85 | CX LogP: 3.32 | CX LogD: 1.86 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.45 | Np Likeness Score: 1.67 |
References
| 1. Li X, Payne DT, Ampolu B, Bland N, Brown JT, Dutton MJ, Fitton CA, Gulliver A, Hale L, Hamza D, Jones G, Lane R, Leach AG, Male L, Merisor EG, Morton MJ, Quy AS, Roberts R, Scarll R, Schulz-Utermoehl T, Stankovic T, Stevenson B, Fossey JS, Agathanggelou A.. (2019) Derivatisation of parthenolide to address chemoresistant chronic lymphocytic leukaemia., 10 (8): [PMID:32952998] [10.1039/C9MD00297A] |
Source
Source(1):