| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3356113
Max Phase: Preclinical
Molecular Formula: C24H23N5O
Molecular Weight: 397.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1cncc(-c2ccc(CNc3nc(N4CCOCC4)nc4ccccc34)cc2)c1
Standard InChI: InChI=1S/C24H23N5O/c1-2-6-22-21(5-1)23(28-24(27-22)29-12-14-30-15-13-29)26-16-18-7-9-19(10-8-18)20-4-3-11-25-17-20/h1-11,17H,12-16H2,(H,26,27,28)
Standard InChI Key: LGDNUEUEPZVAJZ-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: 397.48 | Molecular Weight (Monoisotopic): 397.1903 | AlogP: 4.14 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.17 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.44 | CX LogP: 4.21 | CX LogD: 4.17 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.55 | Np Likeness Score: -1.59 |
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):