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ID: ALA4740119
Max Phase: Preclinical
Molecular Formula: C15H15N3O
Molecular Weight: 253.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)c1nc2ccccn2c1-c1ccc(O)cc1
Standard InChI: InChI=1S/C15H15N3O/c1-17(2)15-14(11-6-8-12(19)9-7-11)18-10-4-3-5-13(18)16-15/h3-10,19H,1-2H3
Standard InChI Key: WHEMRCRGZRRMCK-UHFFFAOYSA-N
Associated Targets(Human)
USP7 Tchem Ubiquitin carboxyl-terminal hydrolase 7 (837 Activities)
USP47 Tchem Ubiquitin carboxyl-terminal hydrolase 47 (99 Activities)
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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
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USP14 Tchem Ubiquitin carboxyl-terminal hydrolase 14 (35 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 253.31 | Molecular Weight (Monoisotopic): 253.1215 | AlogP: 2.77 | #Rotatable Bonds: 2 |
| Polar Surface Area: 40.77 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.99 | CX Basic pKa: 4.36 | CX LogP: 2.73 | CX LogD: 2.72 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.76 | Np Likeness Score: -1.26 |
References
| 1. Engström O,Belda O,Kullman-Magnusson M,Rapp M,Böhm K,Paul R,Henderson I,Derbyshire D,Karlström S,Parkes KEB,Zhao H. (2020) Discovery of USP7 small-molecule allosteric inhibitors., 30 (20): [PMID:32781219] [10.1016/j.bmcl.2020.127471] |
Source
Source(1):