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5-nitro-3'-(phenylamino)-1'H-spiro[indoline-3,2'-quinazoline]-2,4'(3'H)-dione ID: ALA5289243
Chembl Id: CHEMBL5289243
Max Phase: Preclinical
Molecular Formula: C21H15N5O4
Molecular Weight: 401.38
Associated Items:
Names and Identifiers Canonical SMILES: O=C1c2ccccc2NC2(C(=O)Nc3ccc([N+](=O)[O-])cc32)N1Nc1ccccc1
Standard InChI: InChI=1S/C21H15N5O4/c27-19-15-8-4-5-9-17(15)23-21(25(19)24-13-6-2-1-3-7-13)16-12-14(26(29)30)10-11-18(16)22-20(21)28/h1-12,23-24H,(H,22,28)
Standard InChI Key: DNWYBZYBHYBMCR-UHFFFAOYSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 401.38Molecular Weight (Monoisotopic): 401.1124AlogP: 3.29#Rotatable Bonds: 3Polar Surface Area: 116.61Molecular Species: NEUTRALHBA: 6HBD: 3#RO5 Violations: 0HBA (Lipinski): 9HBD (Lipinski): 3#RO5 Violations (Lipinski): 0CX Acidic pKa: 9.26CX Basic pKa: CX LogP: 4.57CX LogD: 4.56Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.46Np Likeness Score: -0.74
References 1. Brandão P, Marques C, Burke AJ, Pineiro M.. (2021) The application of isatin-based multicomponent-reactions in the quest for new bioactive and druglike molecules., 211 [PMID:33421712 ] [10.1016/j.ejmech.2020.113102 ]