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ID: ALA1716336
Max Phase: Preclinical
Molecular Formula: C21H25N3O4
Molecular Weight: 383.45
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CCCCCOc1ccc(C(=O)CCC(=O)NNC(=O)c2ccncc2)cc1
Standard InChI: InChI=1S/C21H25N3O4/c1-2-3-4-15-28-18-7-5-16(6-8-18)19(25)9-10-20(26)23-24-21(27)17-11-13-22-14-12-17/h5-8,11-14H,2-4,9-10,15H2,1H3,(H,23,26)(H,24,27)
Standard InChI Key: PZVWZUQONMKRPZ-UHFFFAOYSA-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
Properties Molecular Weight: 383.45Molecular Weight (Monoisotopic): 383.1845AlogP: 3.07#Rotatable Bonds: 10Polar Surface Area: 97.39Molecular Species: NEUTRALHBA: 5HBD: 2#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 9.05CX Basic pKa: 3.19CX LogP: 2.21CX LogD: 2.20Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.37Np Likeness Score: -1.27
References 1. PubChem BioAssay data set,
