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SID17415443
ID: ALA2003840
Chembl Id: CHEMBL2003840
PubChem CID: 6895702
Max Phase: Preclinical
Molecular Formula: C13H15N3O4
Molecular Weight: 277.28
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCOC(=O)/C(C#N)=N/Nc1cc(OC)ccc1OC
Standard InChI: InChI=1S/C13H15N3O4/c1-4-20-13(17)11(8-14)16-15-10-7-9(18-2)5-6-12(10)19-3/h5-7,15H,4H2,1-3H3/b16-11+
Standard InChI Key: FGNCSJNQEIJAKF-LFIBNONCSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 277.28 | Molecular Weight (Monoisotopic): 277.1063 | AlogP: 1.56 | #Rotatable Bonds: 6 |
| Polar Surface Area: 92.94 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.56 | CX Basic pKa: ┄ | CX LogP: 2.79 | CX LogD: 1.04 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.48 | Np Likeness Score: -1.00 |
References
| 1. PubChem BioAssay data set, |
