| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4640707
Max Phase: Preclinical
Molecular Formula: C30H43N7O6S
Molecular Weight: 629.78
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)c1cccc2c(S(=O)(=O)N3CCCC[C@H]3C(=O)NC3(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CCCC3)cccc12
Standard InChI: InChI=1S/C30H43N7O6S/c1-36(2)23-14-7-11-21-20(23)10-8-15-25(21)44(42,43)37-19-6-3-13-24(37)26(38)35-30(16-4-5-17-30)28(41)34-22(27(39)40)12-9-18-33-29(31)32/h7-8,10-11,14-15,22,24H,3-6,9,12-13,16-19H2,1-2H3,(H,34,41)(H,35,38)(H,39,40)(H4,31,32,33)/t22-,24-/m0/s1
Standard InChI Key: SNUOMUIGMALUDD-UPVQGACJSA-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: 629.78 | Molecular Weight (Monoisotopic): 629.2996 | AlogP: 1.71 | #Rotatable Bonds: 12 |
| 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: 12.24 | CX LogP: 0.05 | CX LogD: 0.05 |
| Aromatic Rings: 2 | Heavy Atoms: 44 | QED Weighted: 0.11 | Np Likeness Score: -0.80 |
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):