ID: ALA3393164
Chembl Id: CHEMBL3393164
PubChem CID: 731757
Max Phase: Preclinical
Molecular Formula: C13H12BrNO3
Molecular Weight: 310.15
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)/C(C#N)=C/c1ccc(OC)c(Br)c1
Standard InChI: InChI=1S/C13H12BrNO3/c1-3-18-13(16)10(8-15)6-9-4-5-12(17-2)11(14)7-9/h4-7H,3H2,1-2H3/b10-6+
Standard InChI Key: ZFAWVVVJOUYWDB-UXBLZVDNSA-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: 310.15 | Molecular Weight (Monoisotopic): 309.0001 | AlogP: 2.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.32 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.30 | CX LogD: 3.30 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.49 | Np Likeness Score: -0.70 |
| 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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