| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2361929
Max Phase: Preclinical
Molecular Formula: C32H35F3N4O6
Molecular Weight: 628.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1
Standard InChI: InChI=1S/C32H35F3N4O6/c1-19-15-39(20(2)18-40)29(41)26-14-25(37-31(44)36-24-10-8-23(9-11-24)32(33,34)35)12-13-27(26)45-28(19)17-38(3)16-21-4-6-22(7-5-21)30(42)43/h4-14,19-20,28,40H,15-18H2,1-3H3,(H,42,43)(H2,36,37,44)/t19-,20+,28-/m1/s1
Standard InChI Key: VJCYIDWGRQBJPY-NKQBKRSGSA-N
Associated Targets(Human)
Fibroblast growth factor 22 464 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 628.65 | Molecular Weight (Monoisotopic): 628.2509 | AlogP: 5.40 | #Rotatable Bonds: 9 |
| Polar Surface Area: 131.44 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.67 | CX Basic pKa: 8.34 | CX LogP: 1.97 | CX LogD: 1.93 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.25 | Np Likeness Score: -0.80 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):