| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5273108
Max Phase: Preclinical
Molecular Formula: C27H26N2O3
Molecular Weight: 426.52
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1ccc(C(=O)Nc2ccc3ccn(Cc4ccc(C(=O)O)cc4)c3c2)cc1
Standard InChI: InChI=1S/C27H26N2O3/c1-27(2,3)22-11-8-20(9-12-22)25(30)28-23-13-10-19-14-15-29(24(19)16-23)17-18-4-6-21(7-5-18)26(31)32/h4-16H,17H2,1-3H3,(H,28,30)(H,31,32)
Standard InChI Key: VVDYSPPYKLMQBC-UHFFFAOYSA-N
Associated Targets(Human)
Epoxide hydratase 3844 Activities
Bile acid receptor FXR 6228 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 426.52 | Molecular Weight (Monoisotopic): 426.1943 | AlogP: 5.94 | #Rotatable Bonds: 5 |
| Polar Surface Area: 71.33 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.16 | CX Basic pKa: | CX LogP: 6.31 | CX LogD: 3.26 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.41 | Np Likeness Score: -1.25 |
References
| 1. Fang Y, Hegazy L, Finck BN, Elgendy B.. (2021) Recent Advances in the Medicinal Chemistry of Farnesoid X Receptor., 64 (24.0): [PMID:34889100] [10.1021/acs.jmedchem.1c01017] |
Source
Source(1):