| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5279244
Max Phase: Preclinical
Molecular Formula: C26H41NO5
Molecular Weight: 447.62
Associated Items:
Representations
Canonical SMILES: C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C26H41NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-20,24,28H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,24+,25+,26-/m1/s1
Standard InChI Key: MOZIKWXTNVWDAB-JPNWVCBHSA-N
Associated Targets(Human)
Ileal bile acid transporter 415 Activities
Bile acid transporter 197 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: Yes | 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: 447.62 | Molecular Weight (Monoisotopic): 447.2985 | AlogP: 3.80 | #Rotatable Bonds: 6 |
| Polar Surface Area: 103.70 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.77 | CX Basic pKa: | CX LogP: 2.99 | CX LogD: -0.28 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.57 | Np Likeness Score: 1.78 |
References
| 1. Singla P, Salunke DB.. (2020) Recent advances in steroid amino acid conjugates: Old scaffolds with new dimensions., 187 [PMID:31830636] [10.1016/j.ejmech.2019.111909] |
Source
Source(1):