| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4636401
Max Phase: Preclinical
Molecular Formula: C34H47N7O6S
Molecular Weight: 681.86
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCN(CC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)S(=O)(=O)c1cccc2c(N(C)C)cccc12
Standard InChI: InChI=1S/C34H47N7O6S/c1-4-5-22-41(48(46,47)30-18-10-14-25-26(30)15-9-17-29(25)40(2)3)23-31(42)38-27(20-19-24-12-7-6-8-13-24)32(43)39-28(33(44)45)16-11-21-37-34(35)36/h6-10,12-15,17-18,27-28H,4-5,11,16,19-23H2,1-3H3,(H,38,42)(H,39,43)(H,44,45)(H4,35,36,37)/t27-,28-/m0/s1
Standard InChI Key: UYIXERJXXHBDAO-NSOVKSMOSA-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: 681.86 | Molecular Weight (Monoisotopic): 681.3309 | AlogP: 2.65 | #Rotatable Bonds: 19 |
| Polar Surface Area: 198.02 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.66 | CX Basic pKa: 11.85 | CX LogP: 1.40 | CX LogD: 1.40 |
| Aromatic Rings: 3 | Heavy Atoms: 48 | QED Weighted: 0.06 | Np Likeness Score: -0.65 |
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):