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SID49716446 ID: ALA1596420
Chembl Id: CHEMBL1596420
PubChem CID: 24789866
Max Phase: Preclinical
Molecular Formula: C19H20N4O6
Molecular Weight: 400.39
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(=O)c1cccc(Oc2cc(NN3CCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])c1
Standard InChI: InChI=1S/C19H20N4O6/c1-13(24)14-6-5-7-15(10-14)29-19-11-16(20-21-8-3-2-4-9-21)17(22(25)26)12-18(19)23(27)28/h5-7,10-12,20H,2-4,8-9H2,1H3
Standard InChI Key: JABYXYUHUCXUKA-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
Calculated Properties Molecular Weight: 400.39Molecular Weight (Monoisotopic): 400.1383AlogP: 4.31#Rotatable Bonds: 7Polar Surface Area: 127.85Molecular Species: NEUTRALHBA: 8HBD: 1#RO5 Violations: ┄HBA (Lipinski): 10HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.12CX Basic pKa: 1.52CX LogP: 3.97CX LogD: 3.97Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.41Np Likeness Score: -1.03
References 1. PubChem BioAssay data set,
