ID: ALA3393155
Chembl Id: CHEMBL3393155
PubChem CID: 1549413
Max Phase: Preclinical
Molecular Formula: C13H12BrNO4
Molecular Weight: 326.15
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)/C(C#N)=C\c1cc(Br)c(O)c(OC)c1
Standard InChI: InChI=1S/C13H12BrNO4/c1-3-19-13(17)9(7-15)4-8-5-10(14)12(16)11(6-8)18-2/h4-6,16H,3H2,1-2H3/b9-4-
Standard InChI Key: WNFFBWIYNFSLJI-WTKPLQERSA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 326.15 | Molecular Weight (Monoisotopic): 324.9950 | AlogP: 2.63 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.55 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.57 | CX Basic pKa: ┄ | CX LogP: 2.99 | CX LogD: 2.77 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.52 | Np Likeness Score: -0.32 |
| 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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