ID: ALA3393159
Chembl Id: CHEMBL3393159
PubChem CID: 1900143
Max Phase: Preclinical
Molecular Formula: C14H13NO3
Molecular Weight: 243.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCOC(=O)/C(C#N)=C/c1ccc(OC)cc1
Standard InChI: InChI=1S/C14H13NO3/c1-3-8-18-14(16)12(10-15)9-11-4-6-13(17-2)7-5-11/h3-7,9H,1,8H2,2H3/b12-9+
Standard InChI Key: JRHAWGHLTNCWDD-FMIVXFBMSA-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: 243.26 | Molecular Weight (Monoisotopic): 243.0895 | AlogP: 2.33 | #Rotatable Bonds: 5 |
| 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: 2.90 | CX LogD: 2.90 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.34 | Np Likeness Score: -0.59 |
| 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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