| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4642042
Max Phase: Preclinical
Molecular Formula: C27H46N2O3
Molecular Weight: 446.68
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CCN(C[C@@H](O)CO[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]43)C2)CC1
Standard InChI: InChI=1S/C27H46N2O3/c1-26-10-8-21(32-18-20(30)17-29-14-12-28(3)13-15-29)16-19(26)4-5-22-23-6-7-25(31)27(23,2)11-9-24(22)26/h19-24,30H,4-18H2,1-3H3/t19-,20+,21-,22-,23-,24-,26-,27-/m0/s1
Standard InChI Key: RGINWMLOGLEMIZ-BOXJJGIDSA-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: 446.68 | Molecular Weight (Monoisotopic): 446.3508 | AlogP: 3.59 | #Rotatable Bonds: 5 |
| Polar Surface Area: 53.01 | 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: 7.89 | CX LogP: 3.65 | CX LogD: 3.04 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.70 | Np Likeness Score: 1.13 |
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):