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1-(4-nitrobenzylideneamino)-5-oxo-1,5-dihydro-10H-spiro[acridine-9,2-pyrrole]-4-carbonitrile ID: ALA4287323
Chembl Id: CHEMBL4287323
PubChem CID: 145990681
Max Phase: Preclinical
Molecular Formula: C24H15N5O3
Molecular Weight: 421.42
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: N#CC1=CC2(c3ccccc3Nc3ccccc32)N(/N=C/c2ccc([N+](=O)[O-])cc2)C1=O
Standard InChI: InChI=1S/C24H15N5O3/c25-14-17-13-24(19-5-1-3-7-21(19)27-22-8-4-2-6-20(22)24)28(23(17)30)26-15-16-9-11-18(12-10-16)29(31)32/h1-13,15,27H/b26-15+
Standard InChI Key: UUWSVHBKUWURKI-CVKSISIWSA-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: 421.42Molecular Weight (Monoisotopic): 421.1175AlogP: 4.22#Rotatable Bonds: 3Polar Surface Area: 111.63Molecular Species: NEUTRALHBA: 6HBD: 1#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 0.57CX LogP: 4.23CX LogD: 4.23Aromatic Rings: 3Heavy Atoms: 32QED Weighted: 0.39Np Likeness Score: -0.64
References 1. Gouveia RG, Ribeiro AG, Segundo MÂSP, de Oliveira JF, de Lima MDCA, de Lima Souza TRC, de Almeida SMV, de Moura RO.. (2018) Synthesis, DNA and protein interactions and human topoisomerase inhibition of novel Spiroacridine derivatives., 26 (22): [PMID:30420325 ] [10.1016/j.bmc.2018.10.038 ]