| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5284772
Max Phase: Preclinical
Molecular Formula: C35H39N3O8
Molecular Weight: 629.71
Associated Items:
Representations
Canonical SMILES: CC(C)COc1ccc(NC(=O)CCN)c(C#Cc2cc(OCc3ccccc3)ccc2C(=O)NC(=O)C(=O)O)c1OCC(C)C
Standard InChI: InChI=1S/C35H39N3O8/c1-22(2)19-45-30-15-14-29(37-31(39)16-17-36)28(32(30)46-20-23(3)4)12-10-25-18-26(44-21-24-8-6-5-7-9-24)11-13-27(25)33(40)38-34(41)35(42)43/h5-9,11,13-15,18,22-23H,16-17,19-21,36H2,1-4H3,(H,37,39)(H,42,43)(H,38,40,41)
Standard InChI Key: IXCLEEDNZFVFKQ-UHFFFAOYSA-N
Associated Targets(Human)
MCL1 Tchem Induced myeloid leukemia cell differentiation protein Mcl-1 (3820 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 629.71 | Molecular Weight (Monoisotopic): 629.2737 | AlogP: 4.36 | #Rotatable Bonds: 13 |
| Polar Surface Area: 166.28 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.60 | CX Basic pKa: 8.94 | CX LogP: 2.92 | CX LogD: 2.91 |
| Aromatic Rings: 3 | Heavy Atoms: 46 | QED Weighted: 0.16 | Np Likeness Score: -0.52 |
References
| 1. Algar S, Martín-Martínez M, González-Muñiz R.. (2021) Evolution in non-peptide α-helix mimetics on the road to effective protein-protein interaction modulators., 211 [PMID:33423841] [10.1016/j.ejmech.2020.113015] |
Source
Source(1):