3-(4-(4-2-Butyl-1-(4-(4-chlorophenoxy)phenyl)-1H-imidazole-4-yl)piperidin-1-yl)butyl)-1-ethyl-1H-indole-5-carbonitrile

ID: ALA5200156

Chembl Id: CHEMBL5200156

PubChem CID: 168292083

Max Phase: Preclinical

Molecular Formula: C40H46ClN5O

Molecular Weight: 648.30

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCCc1nc(C2CCN(CCCCc3cn(CC)c4ccc(C#N)cc34)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1

Standard InChI:  InChI=1S/C40H46ClN5O/c1-3-5-6-10-40-43-38(29-46(40)34-14-18-36(19-15-34)47-35-16-12-33(41)13-17-35)31-21-24-44(25-22-31)23-8-7-9-32-28-45(4-2)39-20-11-30(27-42)26-37(32)39/h11-20,26,28-29,31H,3-10,21-25H2,1-2H3

Standard InChI Key:  LPIMTGUUCGCWLK-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5200156

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Associated Targets(Human)

AGER Tchem Advanced glycosylation end product-specific receptor (291 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SLC6A4 Tclin Serotonin transporter (12625 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 648.30Molecular Weight (Monoisotopic): 647.3391AlogP: 10.10#Rotatable Bonds: 14
Polar Surface Area: 59.01Molecular Species: BASEHBA: 6HBD:
#RO5 Violations: 2HBA (Lipinski): 6HBD (Lipinski): #RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 9.51CX LogP: 10.05CX LogD: 7.95
Aromatic Rings: 5Heavy Atoms: 47QED Weighted: 0.11Np Likeness Score: -1.25

References

1. Zhang C, Wang L, Xu Y, Huang Y, Huang J, Zhu J, Wang W, Li W, Sun A, Li X, Zhang H, Li J..  (2022)  Discovery of novel dual RAGE/SERT inhibitors for the potential treatment of the comorbidity of Alzheimer's disease and depression.,  236  [PMID:35430560] [10.1016/j.ejmech.2022.114347]

Source