ID: ALA3356106
Chembl Id: CHEMBL3356106
PubChem CID: 49853147
Max Phase: Preclinical
Molecular Formula: C23H15F3N4
Molecular Weight: 404.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#Cc1ccc(CNc2nc(-c3ccccc3C(F)(F)F)nc3ccccc23)cc1
Standard InChI: InChI=1S/C23H15F3N4/c24-23(25,26)19-7-3-1-5-17(19)22-29-20-8-4-2-6-18(20)21(30-22)28-14-16-11-9-15(13-27)10-12-16/h1-12H,14H2,(H,28,29,30)
Standard InChI Key: AJINFWMJEQOQHE-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 404.40 | Molecular Weight (Monoisotopic): 404.1249 | AlogP: 5.80 | #Rotatable Bonds: 4 |
| Polar Surface Area: 61.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.40 | CX LogP: 6.43 | CX LogD: 6.43 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.47 | Np Likeness Score: -1.52 |
| 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] |
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