ID: ALA3393170
Chembl Id: CHEMBL3393170
PubChem CID: 8281308
Max Phase: Preclinical
Molecular Formula: C15H17BrN2O3
Molecular Weight: 353.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCCCNC(=O)/C(C#N)=C/c1ccc(OC)c(Br)c1
Standard InChI: InChI=1S/C15H17BrN2O3/c1-20-7-3-6-18-15(19)12(10-17)8-11-4-5-14(21-2)13(16)9-11/h4-5,8-9H,3,6-7H2,1-2H3,(H,18,19)/b12-8+
Standard InChI Key: WGYNDGBLJRMDGB-XYOKQWHBSA-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: 353.22 | Molecular Weight (Monoisotopic): 352.0423 | AlogP: 2.52 | #Rotatable Bonds: 7 |
| Polar Surface Area: 71.35 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.79 | CX Basic pKa: ┄ | CX LogP: 1.99 | CX LogD: 1.99 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.46 | Np Likeness Score: -0.87 |
| 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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