| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4864963
Max Phase: Preclinical
Molecular Formula: C29H25F4N5O2
Molecular Weight: 551.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN1C(=O)C(NC(=O)c2cccc(C(F)(F)F)c2)C(c2ccc(F)cc2)c2c(CN)nn(-c3ccccc3)c21
Standard InChI: InChI=1S/C29H25F4N5O2/c1-2-37-27-24(22(16-34)36-38(27)21-9-4-3-5-10-21)23(17-11-13-20(30)14-12-17)25(28(37)40)35-26(39)18-7-6-8-19(15-18)29(31,32)33/h3-15,23,25H,2,16,34H2,1H3,(H,35,39)
Standard InChI Key: QEHZKPQZGREGTJ-UHFFFAOYSA-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: 551.54 | Molecular Weight (Monoisotopic): 551.1944 | AlogP: 4.79 | #Rotatable Bonds: 6 |
| Polar Surface Area: 93.25 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.33 | CX Basic pKa: 7.71 | CX LogP: 4.33 | CX LogD: 3.85 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.34 | Np Likeness Score: -1.23 |
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] |
| 2. 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):