| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3356520
Max Phase: Preclinical
Molecular Formula: C25H28N6
Molecular Weight: 412.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: [2H]C([2H])([2H])C([2H])(c1ccccc1-c1ncc(C)c(NC(C)(C)c2ccc(-n3ccnn3)cc2)n1)C([2H])([2H])[2H]
Standard InChI: InChI=1S/C25H28N6/c1-17(2)21-8-6-7-9-22(21)24-26-16-18(3)23(28-24)29-25(4,5)19-10-12-20(13-11-19)31-15-14-27-30-31/h6-17H,1-5H3,(H,26,28,29)/i1D3,2D3,17D
Standard InChI Key: OALUVRRCKYSYHZ-WFBMWZOZSA-N
Associated Targets(Human)
USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (106 Activities)
Associated Targets(non-human)
Liver microsome (4459 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 412.54 | Molecular Weight (Monoisotopic): 412.2375 | AlogP: 5.50 | #Rotatable Bonds: 6 |
| Polar Surface Area: 68.52 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.03 | CX LogP: 6.09 | CX LogD: 6.09 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.45 | Np Likeness Score: -1.21 |
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):