| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4640735
Max Phase: Preclinical
Molecular Formula: C30H34F3N3O7S
Molecular Weight: 523.66
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)c1cccc2c(S(=O)(=O)N3CCCC[C@H]3C(=O)N[C@@H](CCc3ccccc3)C(=O)O)cccc12.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C28H33N3O5S.C2HF3O2/c1-30(2)24-15-8-13-22-21(24)12-9-16-26(22)37(35,36)31-19-7-6-14-25(31)27(32)29-23(28(33)34)18-17-20-10-4-3-5-11-20;3-2(4,5)1(6)7/h3-5,8-13,15-16,23,25H,6-7,14,17-19H2,1-2H3,(H,29,32)(H,33,34);(H,6,7)/t23-,25-;/m0./s1
Standard InChI Key: NVAYRMDHOYAFPB-CWAVIJBDSA-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: 523.66 | Molecular Weight (Monoisotopic): 523.2141 | AlogP: 3.65 | #Rotatable Bonds: 9 |
| Polar Surface Area: 107.02 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.58 | CX Basic pKa: 4.67 | CX LogP: 3.01 | CX LogD: 0.90 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.44 | Np Likeness Score: -0.89 |
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):