| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2361215
Max Phase: Preclinical
Molecular Formula: C29H34FN3O6S
Molecular Weight: 571.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1cccc(F)c1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O
Standard InChI: InChI=1S/C29H34FN3O6S/c1-19-16-33(20(2)18-34)40(36,37)28-13-12-21(24-10-5-6-11-25(24)38-4)14-26(28)39-27(19)17-32(3)29(35)31-23-9-7-8-22(30)15-23/h5-15,19-20,27,34H,16-18H2,1-4H3,(H,31,35)/t19-,20+,27+/m1/s1
Standard InChI Key: CQZLFPGTFMEADG-JVAFGIKQSA-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: 571.67 | Molecular Weight (Monoisotopic): 571.2152 | AlogP: 4.43 | #Rotatable Bonds: 7 |
| Polar Surface Area: 108.41 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.88 | CX Basic pKa: | CX LogP: 3.81 | CX LogD: 3.81 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.43 | Np Likeness Score: -0.83 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):