| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268940
Max Phase: Preclinical
Molecular Formula: C25H42O3
Molecular Weight: 390.61
Associated Items:
Representations
Canonical SMILES: CC(C[C@H](C)C(=O)O)[C@H]1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C
Standard InChI: InChI=1S/C25H42O3/c1-15(13-16(2)23(27)28)20-7-8-21-19-6-5-17-14-18(26)9-11-24(17,3)22(19)10-12-25(20,21)4/h15-22,26H,5-14H2,1-4H3,(H,27,28)/t15?,16-,17+,18+,19?,20+,21?,22?,24-,25+/m0/s1
Standard InChI Key: DNTJEWIAGFGJKP-GXPVXDPRSA-N
Associated Targets(Human)
G-protein coupled bile acid receptor 1 1723 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: 390.61 | Molecular Weight (Monoisotopic): 390.3134 | AlogP: 5.75 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.78 | CX Basic pKa: | CX LogP: 5.57 | CX LogD: 3.00 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.64 | Np Likeness Score: 2.36 |
References
| 1. Xu Y.. (2016) Recent Progress on Bile Acid Receptor Modulators for Treatment of Metabolic Diseases., 59 (14): [PMID:26878262] [10.1021/acs.jmedchem.5b00342] |
Source
Source(1):