3-(4-(4-(1-(4-(4-Chlorophenoxy)phenyl)-2-cyclohexyl-1H-imidazole-4-yl)piperidin-1-yl)butyl)-1H-indole-5-carbonitrile

ID: ALA5183581

Chembl Id: CHEMBL5183581

PubChem CID: 163216036

Max Phase: Preclinical

Molecular Formula: C39H42ClN5O

Molecular Weight: 632.25

Associated Items:

Names and Identifiers

Canonical SMILES:  N#Cc1ccc2[nH]cc(CCCCN3CCC(c4cn(-c5ccc(Oc6ccc(Cl)cc6)cc5)c(C5CCCCC5)n4)CC3)c2c1

Standard InChI:  InChI=1S/C39H42ClN5O/c40-32-10-14-34(15-11-32)46-35-16-12-33(13-17-35)45-27-38(43-39(45)30-6-2-1-3-7-30)29-19-22-44(23-20-29)21-5-4-8-31-26-42-37-18-9-28(25-41)24-36(31)37/h9-18,24,26-27,29-30,42H,1-8,19-23H2

Standard InChI Key:  JTLLNPQSUHMCED-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5183581

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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: 632.25Molecular Weight (Monoisotopic): 631.3078AlogP: 9.92#Rotatable Bonds: 10
Polar Surface Area: 69.87Molecular Species: BASEHBA: 5HBD: 1
#RO5 Violations: 2HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 9.53CX LogP: 9.55CX LogD: 7.43
Aromatic Rings: 5Heavy Atoms: 46QED Weighted: 0.16Np Likeness Score: -1.05

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