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ID: ALA4777703
Max Phase: Preclinical
Molecular Formula: C14H13N3O
Molecular Weight: 239.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2c(N)nc3ccccn23)cc1
Standard InChI: InChI=1S/C14H13N3O/c1-18-11-7-5-10(6-8-11)13-14(15)16-12-4-2-3-9-17(12)13/h2-9H,15H2,1H3
Standard InChI Key: MNCYUOVVWYBEPH-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: 239.28 | Molecular Weight (Monoisotopic): 239.1059 | AlogP: 2.59 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.55 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.17 | CX LogP: 1.93 | CX LogD: 1.91 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.75 | Np Likeness Score: -1.33 |
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):