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(3R,3'R)-3-((4-chlorobenzyl)oxy)-3'-hydroxy-[3,3'-biindoline]-2,2'-dione ID: ALA5271341
Chembl Id: CHEMBL5271341
Max Phase: Preclinical
Molecular Formula: C23H17ClN2O4
Molecular Weight: 420.85
Associated Items:
Names and Identifiers Canonical SMILES: O=C1Nc2ccccc2[C@@]1(O)[C@@]1(OCc2ccc(Cl)cc2)C(=O)Nc2ccccc21
Standard InChI: InChI=1S/C23H17ClN2O4/c24-15-11-9-14(10-12-15)13-30-23(17-6-2-4-8-19(17)26-21(23)28)22(29)16-5-1-3-7-18(16)25-20(22)27/h1-12,29H,13H2,(H,25,27)(H,26,28)/t22-,23-/m0/s1
Standard InChI Key: ACLNPPFYPGIRCE-GOTSBHOMSA-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: 420.85Molecular Weight (Monoisotopic): 420.0877AlogP: 3.54#Rotatable Bonds: 4Polar Surface Area: 87.66Molecular Species: NEUTRALHBA: 4HBD: 3#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 10.52CX Basic pKa: ┄CX LogP: 3.67CX LogD: 3.67Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.60Np Likeness Score: 0.11
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 ]