| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2205015
Max Phase: Preclinical
Molecular Formula: C35H42F2N2O6
Molecular Weight: 624.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C(F)(F)C(=O)N2CCCC[C@H]2C(=O)OC(CCCc2ccccc2)CCCc2cccnc2)cc(OC)c1OC
Standard InChI: InChI=1S/C35H42F2N2O6/c1-42-30-22-27(23-31(43-2)32(30)44-3)35(36,37)34(41)39-21-8-7-19-29(39)33(40)45-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-38-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3/t28?,29-/m0/s1
Standard InChI Key: NBYCDVVSYOMFMS-XIJSCUBXSA-N
Associated Targets(Human)
FK506-binding protein 1A 1014 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: 624.73 | Molecular Weight (Monoisotopic): 624.3011 | AlogP: 6.54 | #Rotatable Bonds: 15 |
| Polar Surface Area: 87.19 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 5.56 | CX LogP: 6.88 | CX LogD: 6.87 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.18 | Np Likeness Score: -0.14 |
References
| 1. Meanwell NA.. (2011) Synopsis of some recent tactical application of bioisosteres in drug design., 54 (8): [PMID:21413808] [10.1021/jm1013693] |
| 2. Gillis EP, Eastman KJ, Hill MD, Donnelly DJ, Meanwell NA.. (2015) Applications of Fluorine in Medicinal Chemistry., 58 (21): [PMID:26200936] [10.1021/acs.jmedchem.5b00258] |
| 3. Meanwell NA.. (2018) Fluorine and Fluorinated Motifs in the Design and Application of Bioisosteres for Drug Design., 61 (14): [PMID:29400967] [10.1021/acs.jmedchem.7b01788] |
Source
Source(1):