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SID24820916 ID: ALA1306904
Chembl Id: CHEMBL1306904
PubChem CID: 5767037
Max Phase: Preclinical
Molecular Formula: C22H22N4O4
Molecular Weight: 406.44
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COCCNC(=O)/C(C#N)=C/c1cn(CC(=O)NCc2ccco2)c2ccccc12
Standard InChI: InChI=1S/C22H22N4O4/c1-29-10-8-24-22(28)16(12-23)11-17-14-26(20-7-3-2-6-19(17)20)15-21(27)25-13-18-5-4-9-30-18/h2-7,9,11,14H,8,10,13,15H2,1H3,(H,24,28)(H,25,27)/b16-11+
Standard InChI Key: RNFJEQIACXIKBK-LFIBNONCSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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: 406.44Molecular Weight (Monoisotopic): 406.1641AlogP: 2.22#Rotatable Bonds: 9Polar Surface Area: 109.29Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.56CX Basic pKa: ┄CX LogP: 1.32CX LogD: 1.32Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.32Np Likeness Score: -1.91
References 1. PubChem BioAssay data set, 2. PubChem BioAssay data set,
