ID: ALA5287121
Chembl Id: CHEMBL5287121
Max Phase: Preclinical
Molecular Formula: C24H38N4O4
Molecular Weight: 446.59
Associated Items:
Canonical SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1Cc1nnnn13
Standard InChI: InChI=1S/C24H38N4O4/c1-13(4-7-21(31)32)16-5-6-17-22-18(12-19(30)24(16,17)3)23(2)9-8-15(29)10-14(23)11-20-25-26-27-28(20)22/h13-19,22,29-30H,4-12H2,1-3H3,(H,31,32)/t13-,14+,15-,16-,17+,18+,19+,22+,23+,24-/m1/s1
Standard InChI Key: WDTQXZGWIHLHGA-RAEYQWLJSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 446.59 | Molecular Weight (Monoisotopic): 446.2893 | AlogP: 2.85 | #Rotatable Bonds: 4 |
| Polar Surface Area: 121.36 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.30 | CX Basic pKa: ┄ | CX LogP: 2.08 | CX LogD: -0.88 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.65 | Np Likeness Score: 1.41 |
| 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] |
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