| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4872770
Max Phase: Preclinical
Molecular Formula: C29H24BrF3N4O2
Molecular Weight: 597.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(Br)cc2)c2c(C)nn(-c3ccccc3)c21
Standard InChI: InChI=1S/C29H24BrF3N4O2/c1-3-36-27-23(17(2)35-37(27)22-10-5-4-6-11-22)24(18-12-14-21(30)15-13-18)25(28(36)39)34-26(38)19-8-7-9-20(16-19)29(31,32)33/h4-16,24-25H,3H2,1-2H3,(H,34,38)/t24-,25-/m0/s1
Standard InChI Key: OVRJOLQSBTXXFP-DQEYMECFSA-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: 597.44 | Molecular Weight (Monoisotopic): 596.1035 | AlogP: 6.26 | #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: 5.88 | CX LogD: 5.88 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.30 | Np Likeness Score: -1.28 |
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):