| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4633426
Max Phase: Preclinical
Molecular Formula: C23H35BrO3
Molecular Weight: 439.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)[C@H](Br)C[C@@H]32)C1
Standard InChI: InChI=1S/C23H35BrO3/c1-13(2)21(26)27-15-7-9-22(3)14(11-15)5-6-16-17(22)8-10-23(4)18(16)12-19(24)20(23)25/h13-19H,5-12H2,1-4H3/t14-,15-,16+,17-,18-,19+,22-,23-/m0/s1
Standard InChI Key: USMTZMDOIACZQT-QGPRHCATSA-N
Associated Targets(Human)
Glucose-6-phosphate 1-dehydrogenase 778 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: 439.43 | Molecular Weight (Monoisotopic): 438.1770 | AlogP: 5.54 | #Rotatable Bonds: 2 |
| Polar Surface Area: 43.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.12 | CX LogD: 6.12 |
| Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.42 | Np Likeness Score: 2.07 |
References
| 1. Fredo Naciuk F, do Nascimento Faria J, Gonçalves Eufrásio A, Torres Cordeiro A, Bruder M.. (2020) Development of Selective Steroid Inhibitors for the Glucose-6-phosphate Dehydrogenase from Trypanosoma cruzi., 11 (6): [PMID:32551008] [10.1021/acsmedchemlett.0c00106] |
Source
Source(1):