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N1-(7-chloroquinolin-4-yl)-N4-(3-(1-phenylvinyl)-1,2,5-trioxaspiro[5.5]undecan-9-yl)butane-1,4-diamine ID: ALA5277918
Chembl Id: CHEMBL5277918
Max Phase: Preclinical
Molecular Formula: C29H34ClN3O3
Molecular Weight: 508.06
Associated Items:
Names and Identifiers Canonical SMILES: C=C(c1ccccc1)C1COC2(CCC(NCCCCNc3ccnc4cc(Cl)ccc34)CC2)OO1
Standard InChI: InChI=1S/C29H34ClN3O3/c1-21(22-7-3-2-4-8-22)28-20-34-29(36-35-28)14-11-24(12-15-29)31-16-5-6-17-32-26-13-18-33-27-19-23(30)9-10-25(26)27/h2-4,7-10,13,18-19,24,28,31H,1,5-6,11-12,14-17,20H2,(H,32,33)
Standard InChI Key: IPZHNQSRQSETMV-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: 508.06Molecular Weight (Monoisotopic): 507.2289AlogP: 6.37#Rotatable Bonds: 9Polar Surface Area: 64.64Molecular Species: BASEHBA: 6HBD: 2#RO5 Violations: 2HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 2CX Acidic pKa: CX Basic pKa: 10.91CX LogP: 5.79CX LogD: 2.49Aromatic Rings: 3Heavy Atoms: 36QED Weighted: 0.26Np Likeness Score: -0.16
References 1. Sharma B, Singh P, Singh AK, Awasthi SK.. (2021) Advancement of chimeric hybrid drugs to cure malaria infection: An overview with special emphasis on endoperoxide pharmacophores., 219 [PMID:33989911 ] [10.1016/j.ejmech.2021.113408 ]