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SID22411606
ID: ALA3210661
Chembl Id: CHEMBL3210661
PubChem CID: 135401324
Max Phase: Preclinical
Molecular Formula: C14H16N2O3
Molecular Weight: 260.29
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCO/N=C(\C)c1c(O)c2ccccc2n(C)c1=O
Standard InChI: InChI=1S/C14H16N2O3/c1-4-19-15-9(2)12-13(17)10-7-5-6-8-11(10)16(3)14(12)18/h5-8,17H,4H2,1-3H3/b15-9+
Standard InChI Key: PYUBRONKCMYICE-OQLLNIDSSA-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 |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 260.29 | Molecular Weight (Monoisotopic): 260.1161 | AlogP: 2.00 | #Rotatable Bonds: 3 |
Polar Surface Area: 63.82 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 5.84 | CX Basic pKa: 1.44 | CX LogP: 1.37 | CX LogD: -0.18 |
Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.68 | Np Likeness Score: -0.36 |
References
1. PubChem BioAssay data set, |