methyl 4'-((1H-benzo[d]imidazol-1-yl)methyl)biphenyl-2-carboxylate

ID: ALA2260196

PubChem CID: 76330080

Max Phase: Preclinical

Molecular Formula: C22H18N2O2

Molecular Weight: 342.40

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccccc1-c1ccc(Cn2cnc3ccccc32)cc1

Standard InChI:  InChI=1S/C22H18N2O2/c1-26-22(25)19-7-3-2-6-18(19)17-12-10-16(11-13-17)14-24-15-23-20-8-4-5-9-21(20)24/h2-13,15H,14H2,1H3

Standard InChI Key:  YKAJCIQVKOENDW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    2.2108   -0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2096   -1.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177   -1.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159   -0.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245   -0.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248   -1.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4077   -1.6722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8914   -1.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4073   -0.3403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605   -2.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1138   -3.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163   -2.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699   -3.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225   -4.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265   -4.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3694   -3.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772   -4.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768   -4.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312   -5.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848   -6.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1891   -6.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7312   -5.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5312   -5.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871   -6.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754   -5.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430   -7.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
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 14 15  1  0
 15 16  2  0
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 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 14 17  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 24 26  1  0
M  END

Alternative Forms

Associated Targets(Human)

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Agtr1 Type-1A angiotensin II receptor (520 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
3T3-L1 (3664 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 342.40Molecular Weight (Monoisotopic): 342.1368AlogP: 4.54#Rotatable Bonds: 4
Polar Surface Area: 44.12Molecular Species: NEUTRALHBA: 4HBD:
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 5.30CX LogP: 4.86CX LogD: 4.86
Aromatic Rings: 4Heavy Atoms: 26QED Weighted: 0.51Np Likeness Score: -1.02

References

1. Mizuno CS, Chittiboyina AG, Patny A, Kurtz TW, Pershadsingh HA, Speth RC, Karamyan VT, Avery MA.  (2009)  Design, synthesis, and docking studies of telmisartan analogs for the treatment of metabolic syndrome,  18  (8): [10.1007/s00044-008-9153-9]

Source