ID: ALA3393156
Chembl Id: CHEMBL3393156
PubChem CID: 8147216
Max Phase: Preclinical
Molecular Formula: C16H18BrNO4
Molecular Weight: 368.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCOc1c(Br)cc(/C=C(\C#N)C(=O)OCC)cc1OC
Standard InChI: InChI=1S/C16H18BrNO4/c1-4-6-22-15-13(17)8-11(9-14(15)20-3)7-12(10-18)16(19)21-5-2/h7-9H,4-6H2,1-3H3/b12-7+
Standard InChI Key: SUYIFAMYZARWNA-KPKJPENVSA-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: 368.23 | Molecular Weight (Monoisotopic): 367.0419 | AlogP: 3.72 | #Rotatable Bonds: 7 |
| Polar Surface Area: 68.55 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.02 | CX LogD: 4.02 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.42 | Np Likeness Score: -0.65 |
| 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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