| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4639825
Max Phase: Preclinical
Molecular Formula: C19H22F3N3O5S
Molecular Weight: 347.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)c1cccc2c(S(=O)(=O)N3CCC[C@H]3C(N)=O)cccc12.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C17H21N3O3S.C2HF3O2/c1-19(2)14-8-3-7-13-12(14)6-4-10-16(13)24(22,23)20-11-5-9-15(20)17(18)21;3-2(4,5)1(6)7/h3-4,6-8,10,15H,5,9,11H2,1-2H3,(H2,18,21);(H,6,7)/t15-;/m0./s1
Standard InChI Key: VVWFCKZPHQPHDD-RSAXXLAASA-N
Associated Targets(Human)
FK506 binding protein 4 257 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: 347.44 | Molecular Weight (Monoisotopic): 347.1304 | AlogP: 1.54 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.63 | CX LogP: 1.41 | CX LogD: 1.41 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.91 | Np Likeness Score: -1.44 |
References
| 1. de la Sierra-Gallay IL, Belnou M, Chambraud B, Genet M, van Tilbeurgh H, Aumont-Nicaise M, Desmadril M, Baulieu EE, Jacquot Y, Byrne C.. (2020) Bioinspired Hybrid Fluorescent Ligands for the FK1 Domain of FKBP52., 63 (18): [PMID:32866001] [10.1021/acs.jmedchem.0c00825] |
Source
Source(1):