| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4846234
Max Phase: Preclinical
Molecular Formula: C35H38F4N4O3Si
Molecular Weight: 666.79
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(CO[Si](C)(C)C(C)(C)C)nn(-c3ccccc3)c21
Standard InChI: InChI=1S/C35H38F4N4O3Si/c1-7-42-32-29(27(21-46-47(5,6)34(2,3)4)41-43(32)26-14-9-8-10-15-26)28(22-16-18-25(36)19-17-22)30(33(42)45)40-31(44)23-12-11-13-24(20-23)35(37,38)39/h8-20,28,30H,7,21H2,1-6H3,(H,40,44)/t28-,30-/m0/s1
Standard InChI Key: LBFDAOABWSUBCO-JDXGNMNLSA-N
Associated Targets(Human)
DCN1-like protein 1/NEDD8-conjugating enzyme Ubc12 236 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: 666.79 | Molecular Weight (Monoisotopic): 666.2649 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
References
| 1. Kim HS, Hammill JT, Scott DC, Chen Y, Rice AL, Pistel W, Singh B, Schulman BA, Guy RK.. (2021) Improvement of Oral Bioavailability of Pyrazolo-Pyridone Inhibitors of the Interaction of DCN1/2 and UBE2M., 64 (9.0): [PMID:33945681] [10.1021/acs.jmedchem.1c00035] |
Source
Source(1):