| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3356109
Max Phase: Preclinical
Molecular Formula: C28H19ClF3N3
Molecular Weight: 489.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1ccccc1-c1nc(NCc2ccc(-c3cccc(Cl)c3)cc2)c2ccccc2n1
Standard InChI: InChI=1S/C28H19ClF3N3/c29-21-7-5-6-20(16-21)19-14-12-18(13-15-19)17-33-26-23-9-2-4-11-25(23)34-27(35-26)22-8-1-3-10-24(22)28(30,31)32/h1-16H,17H2,(H,33,34,35)
Standard InChI Key: UOEVQCATFRIETA-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 106 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 489.93 | Molecular Weight (Monoisotopic): 489.1220 | AlogP: 8.25 | #Rotatable Bonds: 5 |
| Polar Surface Area: 37.81 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.40 | CX LogP: 8.79 | CX LogD: 8.79 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.27 | Np Likeness Score: -1.32 |
References
| 1. Dexheimer TS, Rosenthal AS, Luci DK, Liang Q, Villamil MA, Chen J, Sun H, Kerns EH, Simeonov A, Jadhav A, Zhuang Z, Maloney DJ.. (2014) Synthesis and structure-activity relationship studies of N-benzyl-2-phenylpyrimidin-4-amine derivatives as potent USP1/UAF1 deubiquitinase inhibitors with anticancer activity against nonsmall cell lung cancer., 57 (19): [PMID:25229643] [10.1021/jm5010495] |
Source
Source(1):