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SID22404679 ID: ALA3199632
Chembl Id: CHEMBL3199632
PubChem CID: 6876206
Max Phase: Preclinical
Molecular Formula: C19H22N4O4
Molecular Weight: 370.41
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(/C=N/NC(N)=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1
Standard InChI: InChI=1S/C19H22N4O4/c1-12-4-6-15(8-13(12)2)22-18(24)11-27-16-7-5-14(9-17(16)26-3)10-21-23-19(20)25/h4-10H,11H2,1-3H3,(H,22,24)(H3,20,23,25)/b21-10+
Standard InChI Key: REUXRILBJVRRKD-UFFVCSGVSA-N
Associated Targets(Human) Associated Targets(non-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: 370.41Molecular Weight (Monoisotopic): 370.1641AlogP: 2.33#Rotatable Bonds: 7Polar Surface Area: 115.04Molecular Species: NEUTRALHBA: 5HBD: 3#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.81CX Basic pKa: 1.25CX LogP: 2.40CX LogD: 2.40Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.51Np Likeness Score: -1.87
References 1. PubChem BioAssay data set,
