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ID: ALA552272
Max Phase: Preclinical
Molecular Formula: C20H19N5O3
Molecular Weight: 377.40
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: COc1ccc(C(=O)Cn2nnc(-c3ccccc3NC(=O)C3CC3)n2)cc1
Standard InChI: InChI=1S/C20H19N5O3/c1-28-15-10-8-13(9-11-15)18(26)12-25-23-19(22-24-25)16-4-2-3-5-17(16)21-20(27)14-6-7-14/h2-5,8-11,14H,6-7,12H2,1H3,(H,21,27)
Standard InChI Key: NOTRZUKRLIEQMJ-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: 377.40Molecular Weight (Monoisotopic): 377.1488AlogP: 2.58#Rotatable Bonds: 7Polar Surface Area: 99.00Molecular Species: NEUTRALHBA: 7HBD: 1#RO5 Violations: 0HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: 12.57CX Basic pKa: CX LogP: 3.19CX LogD: 3.19Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.64Np Likeness Score: -2.00
References 1. Fernández D, Avilés FX, Vendrell J.. (2009) A new type of five-membered heterocyclic inhibitors of basic metallocarboxypeptidases., 44 (8): [PMID:19386397 ] [10.1016/j.ejmech.2009.03.034 ] 2. PubChem BioAssay data set,
