| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4587527
Max Phase: Preclinical
Molecular Formula: C29H36N2O4S
Molecular Weight: 508.68
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C(c1ccccc1)[C@@]12CC[C@@H](OS(=O)(=O)NC(N)=O)[C@@H]1CC(CCCCCC)=C2c1ccccc1
Standard InChI: InChI=1S/C29H36N2O4S/c1-3-4-5-8-17-24-20-25-26(35-36(33,34)31-28(30)32)18-19-29(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26H,2-5,8,17-20H2,1H3,(H3,30,31,32)/t25-,26+,29-/m0/s1
Standard InChI Key: WVEQNIAZNVVQQB-HFASVGIHSA-N
Associated Targets(Human)
Orphan nuclear receptor LRH-1 736 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 508.68 | Molecular Weight (Monoisotopic): 508.2396 | AlogP: 6.22 | #Rotatable Bonds: 11 |
| Polar Surface Area: 98.49 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.29 | CX Basic pKa: | CX LogP: 6.18 | CX LogD: 5.24 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.35 | Np Likeness Score: 0.55 |
References
| 1. Mays SG, Flynn AR, Cornelison JL, Okafor CD, Wang H, Wang G, Huang X, Donaldson HN, Millings EJ, Polavarapu R, Moore DD, Calvert JW, Jui NT, Ortlund EA.. (2019) Development of the First Low Nanomolar Liver Receptor Homolog-1 Agonist through Structure-guided Design., 62 (24): [PMID:31419141] [10.1021/acs.jmedchem.9b00753] |
Source
Source(1):