| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5187690
Max Phase: Preclinical
Molecular Formula: C27H40N2O6
Molecular Weight: 488.63
Associated Items:
Representations
Canonical SMILES: CC(=O)[C@H]1CC[C@H]2[C@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)O)C(C)O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C27H40N2O6/c1-15(30)20-7-8-21-19-6-5-17-13-18(9-11-26(17,3)22(19)10-12-27(20,21)4)29-35-14-23(32)28-24(16(2)31)25(33)34/h13,16,19-22,24,31H,5-12,14H2,1-4H3,(H,28,32)(H,33,34)/b29-18-/t16?,19-,20-,21+,22+,24+,26+,27-/m1/s1
Standard InChI Key: PDHOCZMPAGFXIP-JZXCFKRMSA-N
Associated Targets(Human)
Bile acid transporter 197 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: 488.63 | Molecular Weight (Monoisotopic): 488.2886 | AlogP: 3.48 | #Rotatable Bonds: 7 |
| Polar Surface Area: 125.29 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.50 | CX Basic pKa: 3.93 | CX LogP: 2.05 | CX LogD: -0.53 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.47 | Np Likeness Score: 1.05 |
References
| 1. Chen S, Zhang L, Chen Y, Fu L.. (2022) Inhibiting Sodium Taurocholate Cotransporting Polypeptide in HBV-Related Diseases: From Biological Function to Therapeutic Potential., 65 (19.0): [PMID:36111355] [10.1021/acs.jmedchem.2c01097] |
Source
Source(1):