ID: ALA3393160
Chembl Id: CHEMBL3393160
PubChem CID: 6516717
Max Phase: Preclinical
Molecular Formula: C12H10BrNO3
Molecular Weight: 296.12
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)/C(C#N)=C/c1ccc(O)c(Br)c1
Standard InChI: InChI=1S/C12H10BrNO3/c1-2-17-12(16)9(7-14)5-8-3-4-11(15)10(13)6-8/h3-6,15H,2H2,1H3/b9-5+
Standard InChI Key: NMSSPLZQTHVKRR-WEVVVXLNSA-N
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| 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 |
| 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: 296.12 | Molecular Weight (Monoisotopic): 294.9844 | AlogP: 2.62 | #Rotatable Bonds: 3 |
| Polar Surface Area: 70.32 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.03 | CX Basic pKa: ┄ | CX LogP: 3.15 | CX LogD: 2.63 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.53 | Np Likeness Score: -0.37 |
| 1. Hoeger B, Diether M, Ballester PJ, Köhn M.. (2014) Biochemical evaluation of virtual screening methods reveals a cell-active inhibitor of the cancer-promoting phosphatases of regenerating liver., 88 [PMID:25159123] [10.1016/j.ejmech.2014.08.060] |
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