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

ID: ALA5175011

Chembl Id: CHEMBL5175011

PubChem CID: 163215987

Max Phase: Preclinical

Molecular Formula: C37H38ClN5O

Molecular Weight: 604.20

Associated Items:

Names and Identifiers

Canonical SMILES:  N#Cc1ccc2[nH]cc(CCCCN3CCC(c4cn(-c5ccc(Oc6ccc(Cl)cc6)cc5)c(C5CCC5)n4)CC3)c2c1

Standard InChI:  InChI=1S/C37H38ClN5O/c38-30-8-12-32(13-9-30)44-33-14-10-31(11-15-33)43-25-36(41-37(43)28-5-3-6-28)27-17-20-42(21-18-27)19-2-1-4-29-24-40-35-16-7-26(23-39)22-34(29)35/h7-16,22,24-25,27-28,40H,1-6,17-21H2

Standard InChI Key:  XRTQRXWDGUKOQQ-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5175011

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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
SH-SY5Y (11521 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 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: 604.20Molecular Weight (Monoisotopic): 603.2765AlogP: 9.14#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: 8.66CX LogD: 6.54
Aromatic Rings: 5Heavy Atoms: 44QED Weighted: 0.16Np Likeness Score: -1.08

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