| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3356514
Max Phase: Preclinical
Molecular Formula: C24H25N5
Molecular Weight: 383.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-n2ccnc2)cc1
Standard InChI: InChI=1S/C24H25N5/c1-17(2)21-6-4-5-7-22(21)24-26-14-18(3)23(28-24)27-15-19-8-10-20(11-9-19)29-13-12-25-16-29/h4-14,16-17H,15H2,1-3H3,(H,26,27,28)
Standard InChI Key: NKIMJYSKZPFJFH-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: 383.50 | Molecular Weight (Monoisotopic): 383.2110 | AlogP: 5.37 | #Rotatable Bonds: 6 |
| Polar Surface Area: 55.63 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.10 | CX LogP: 5.74 | CX LogD: 5.72 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: -1.41 |
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):