| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4845672
Max Phase: Preclinical
Molecular Formula: C30H26F4N4O2
Molecular Weight: 550.56
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)c(C)c2)c2c(C)nn(-c3ccccc3)c21
Standard InChI: InChI=1S/C30H26F4N4O2/c1-4-37-28-24(18(3)36-38(28)22-11-6-5-7-12-22)25(19-13-14-23(31)17(2)15-19)26(29(37)40)35-27(39)20-9-8-10-21(16-20)30(32,33)34/h5-16,25-26H,4H2,1-3H3,(H,35,39)/t25-,26-/m0/s1
Standard InChI Key: ASZUIRMONARWEG-UIOOFZCWSA-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: 550.56 | Molecular Weight (Monoisotopic): 550.1992 | AlogP: 5.94 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.23 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.33 | CX Basic pKa: 2.06 | CX LogP: 5.77 | CX LogD: 5.77 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.31 | Np Likeness Score: -1.41 |
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):