| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3356112
Max Phase: Preclinical
Molecular Formula: C28H18F6N4
Molecular Weight: 524.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1cc(-c2ccc(CNc3nc(-c4ccccc4C(F)(F)F)nc4ccccc34)cc2)ccn1
Standard InChI: InChI=1S/C28H18F6N4/c29-27(30,31)22-7-3-1-5-20(22)26-37-23-8-4-2-6-21(23)25(38-26)36-16-17-9-11-18(12-10-17)19-13-14-35-24(15-19)28(32,33)34/h1-15H,16H2,(H,36,37,38)
Standard InChI Key: SWASCNCPLZVFKK-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: 524.47 | Molecular Weight (Monoisotopic): 524.1436 | AlogP: 8.01 | #Rotatable Bonds: 5 |
| Polar Surface Area: 50.70 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 4.40 | CX LogP: 8.26 | CX LogD: 8.26 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.24 | Np Likeness Score: -1.06 |
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):