| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4635951
Max Phase: Preclinical
Molecular Formula: C26H43NO4
Molecular Weight: 433.63
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@]12CC[C@H](OC[C@@H](O)CN3CCOCC3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
Standard InChI: InChI=1S/C26H43NO4/c1-25-9-7-20(31-17-19(28)16-27-11-13-30-14-12-27)15-18(25)3-4-21-22-5-6-24(29)26(22,2)10-8-23(21)25/h18-23,28H,3-17H2,1-2H3/t18-,19-,20-,21-,22-,23-,25-,26-/m0/s1
Standard InChI Key: JZEOYFRYJIKIKB-SSHVMUOYSA-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: 433.63 | Molecular Weight (Monoisotopic): 433.3192 | AlogP: 3.68 | #Rotatable Bonds: 5 |
| Polar Surface Area: 59.00 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.88 | CX LogP: 3.58 | CX LogD: 3.46 |
| Aromatic Rings: 0 | Heavy Atoms: 31 | QED Weighted: 0.72 | Np Likeness Score: 1.10 |
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):