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ID: ALA3189120
Max Phase: Preclinical
Molecular Formula: C26H26N4S
Molecular Weight: 426.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-c2cccnc2)cc1
Standard InChI: InChI=1S/C26H26N4S/c1-18(2)22-8-4-5-9-23(22)25-29-17-24(31-3)26(30-25)28-15-19-10-12-20(13-11-19)21-7-6-14-27-16-21/h4-14,16-18H,15H2,1-3H3,(H,28,29,30)
Standard InChI Key: BCGFWIIBNQKEOS-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 106 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 426.59 | Molecular Weight (Monoisotopic): 426.1878 | AlogP: 6.66 | #Rotatable Bonds: 7 |
| Polar Surface Area: 50.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.41 | CX LogP: 6.62 | CX LogD: 6.61 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.33 | Np Likeness Score: -1.02 |
References
| 1. PubChem BioAssay data set, |
| 2. 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(2):