| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3356516
Max Phase: Preclinical
Molecular Formula: C23H22N6O
Molecular Weight: 398.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cnc(-c2ccccc2C2COC2)nc1NCc1ccc(-n2ccnn2)cc1
Standard InChI: InChI=1S/C23H22N6O/c1-16-12-24-23(21-5-3-2-4-20(21)18-14-30-15-18)27-22(16)25-13-17-6-8-19(9-7-17)29-11-10-26-28-29/h2-12,18H,13-15H2,1H3,(H,24,25,27)
Standard InChI Key: WPCWPXCQWFGWJG-UHFFFAOYSA-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: 398.47 | Molecular Weight (Monoisotopic): 398.1855 | AlogP: 3.76 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.75 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.02 | CX LogP: 3.92 | CX LogD: 3.92 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.53 | Np Likeness Score: -1.20 |
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):