| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5279583
Max Phase: Preclinical
Molecular Formula: C29H44N4O6
Molecular Weight: 544.69
Associated Items:
Representations
Canonical SMILES: COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](OC(C)=O)[C@]12C)[C@@]1(C)CC[C@@H](OC(C)=O)C[C@H]1Cc1nnnn13
Standard InChI: InChI=1S/C29H44N4O6/c1-16(7-10-26(36)37-6)21-8-9-22-27-23(15-24(29(21,22)5)39-18(3)35)28(4)12-11-20(38-17(2)34)13-19(28)14-25-30-31-32-33(25)27/h16,19-24,27H,7-15H2,1-6H3/t16-,19+,20-,21-,22+,23+,24+,27+,28+,29-/m1/s1
Standard InChI Key: SMZSYAZDVRNDCV-BODWKJQRSA-N
Associated Targets(Human)
Aldo-keto-reductase family 1 member C3 1414 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: 544.69 | Molecular Weight (Monoisotopic): 544.3261 | AlogP: 4.08 | #Rotatable Bonds: 6 |
| Polar Surface Area: 122.50 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.11 | CX LogD: 3.11 |
| Aromatic Rings: 1 | Heavy Atoms: 39 | QED Weighted: 0.38 | Np Likeness Score: 1.31 |
References
| 1. Marinović MA, Bekić SS, Kugler M, Brynda J, Škerlová J, Škorić DĐ, Řezáčová P, Petri ET, Ćelić AS.. (2023) X-ray structure of human aldo-keto reductase 1C3 in complex with a bile acid fused tetrazole inhibitor: experimental validation, molecular docking and structural analysis., 14 (2.0): [PMID:36846371] [10.1039/d2md00387b] |
Source
Source(1):