ID: ALA4530879
Chembl Id: CHEMBL4530879
PubChem CID: 86295381
Max Phase: Preclinical
Molecular Formula: C14H12BrNO3
Molecular Weight: 322.16
Molecule Type: Unknown
Associated Items:
Canonical SMILES: NCc1ccc(OC(=O)Oc2ccc(Br)cc2)cc1
Standard InChI: InChI=1S/C14H12BrNO3/c15-11-3-7-13(8-4-11)19-14(17)18-12-5-1-10(9-16)2-6-12/h1-8H,9,16H2
Standard InChI Key: KLUPCTKGEGPTNW-UHFFFAOYSA-N
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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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 322.16 | Molecular Weight (Monoisotopic): 321.0001 | AlogP: 3.49 | #Rotatable Bonds: 3 |
| Polar Surface Area: 61.55 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.22 | CX LogP: 3.75 | CX LogD: 1.95 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.69 | Np Likeness Score: -0.27 |
| 1. Long MJC, Lawson AP, Baggio R, Qian Y, Rozhansky L, Fasci D, El Oualid F, Weerapana E, Hedstrom L.. (2019) Diarylcarbonates are a new class of deubiquitinating enzyme inhibitor., 29 (2): [PMID:30528168] [10.1016/j.bmcl.2018.11.055] |
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