4-methyl-1-(2-(1-methyl-1H-benzo[d]imidazol-2-yl)propan-2-yl)-3-phenyl-1H-pyrrol-2(5H)-one

ID: ALA2289091

PubChem CID: 76331152

Max Phase: Preclinical

Molecular Formula: C22H23N3O

Molecular Weight: 345.45

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC1=C(c2ccccc2)C(=O)N(C(C)(C)c2nc3ccccc3n2C)C1

Standard InChI:  InChI=1S/C22H23N3O/c1-15-14-25(20(26)19(15)16-10-6-5-7-11-16)22(2,3)21-23-17-12-8-9-13-18(17)24(21)4/h5-13H,14H2,1-4H3

Standard InChI Key:  NUXFGYRUDWZHFZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   11.2302  -14.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5244  -14.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5235  -15.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4525  -13.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4484  -14.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2243  -14.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7080  -14.2787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2310  -13.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938  -13.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7427  -15.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0362  -14.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3310  -15.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3348  -15.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0495  -16.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7517  -15.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4729  -15.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9373  -13.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7566  -13.5183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6327  -12.8219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2567  -12.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9522  -12.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6725  -12.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6986  -11.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9983  -11.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2808  -11.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8395  -12.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  4  9  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  6 16  2  0
  7  2  1  0
  2 17  1  0
 17 18  2  0
 18 21  1  0
 20 19  1  0
 19 17  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 19 26  1  0
M  END

Associated Targets(non-human)

Echinochloa oryzicola (1513 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Sagittaria pygmaea (155 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Oryza sativa (2923 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Schoenoplectiella juncoides (1014 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: 345.45Molecular Weight (Monoisotopic): 345.1841AlogP: 4.12#Rotatable Bonds: 3
Polar Surface Area: 38.13Molecular Species: NEUTRALHBA: 3HBD:
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: 13.93CX Basic pKa: 4.53CX LogP: 4.02CX LogD: 4.02
Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.72Np Likeness Score: -0.56

References

1. IKEGUCHI M, SAWAKI M, YOSHII H, MAEDA K, MORISHIMA Y.  (2000)  Synthesis and Herbicidal Activity of 1-Arylalkyl-3-pyrrolin-2-one Derivatives,  25  (2): [10.1584/jpestics.25.107]

Source