| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4847992
Max Phase: Preclinical
Molecular Formula: C31H27F4N5O3
Molecular Weight: 593.58
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(CNC(C)=O)nn(-c3ccccc3)c21
Standard InChI: InChI=1S/C31H27F4N5O3/c1-3-39-29-26(24(17-36-18(2)41)38-40(29)23-10-5-4-6-11-23)25(19-12-14-22(32)15-13-19)27(30(39)43)37-28(42)20-8-7-9-21(16-20)31(33,34)35/h4-16,25,27H,3,17H2,1-2H3,(H,36,41)(H,37,42)/t25-,27-/m0/s1
Standard InChI Key: COCVXNWYIMLSMD-BDYUSTAISA-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: 593.58 | Molecular Weight (Monoisotopic): 593.2050 | AlogP: 4.96 | #Rotatable Bonds: 7 |
| Polar Surface Area: 96.33 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.31 | CX Basic pKa: 0.63 | CX LogP: 4.15 | CX LogD: 4.15 |
| Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.30 | Np Likeness Score: -1.29 |
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):