ID: ALA4593739
Chembl Id: CHEMBL4593739
PubChem CID: 146013528
Max Phase: Preclinical
Molecular Formula: C17H15ClN2O2
Molecular Weight: 314.77
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C#Cc1ccc(CNC(=O)c2cc(C(=O)CCl)cn2C)cc1
Standard InChI: InChI=1S/C17H15ClN2O2/c1-3-12-4-6-13(7-5-12)10-19-17(22)15-8-14(11-20(15)2)16(21)9-18/h1,4-8,11H,9-10H2,2H3,(H,19,22)
Standard InChI Key: MLOJTJXDYQBQRB-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 314.77 | Molecular Weight (Monoisotopic): 314.0822 | AlogP: 2.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 51.10 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.24 | CX LogD: 2.24 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.52 | Np Likeness Score: -1.38 |
| 1. Schauer NJ, Magin RS, Liu X, Doherty LM, Buhrlage SJ.. (2020) Advances in Discovering Deubiquitinating Enzyme (DUB) Inhibitors., 63 (6): [PMID:31682427] [10.1021/acs.jmedchem.9b01138] |
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