4-methyl-3-phenyl-1-(2-(thiophen-3-yl)propan-2-yl)-1H-pyrrol-2(5H)-one

ID: ALA2289102

PubChem CID: 76313049

Max Phase: Preclinical

Molecular Formula: C18H19NOS

Molecular Weight: 297.42

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)c2ccsc2)C1

Standard InChI:  InChI=1S/C18H19NOS/c1-13-11-19(18(2,3)15-9-10-21-12-15)17(20)16(13)14-7-5-4-6-8-14/h4-10,12H,11H2,1-3H3

Standard InChI Key:  QNOQNCAPROZUTK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   11.9772   -3.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2715   -2.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2705   -3.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1995   -2.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1954   -3.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9713   -3.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4551   -2.9618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9780   -2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5409   -2.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897   -3.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7832   -3.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0781   -3.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0818   -4.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7965   -5.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4988   -4.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2199   -4.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6840   -2.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4979   -2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7902   -1.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1565   -1.0302    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4727   -1.4743    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  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 17  2  0
M  END

Associated Targets(non-human)

Schoenoplectiella juncoides (1014 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Echinochloa oryzicola (1513 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Oryza sativa (2923 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Sagittaria pygmaea (155 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: 297.42Molecular Weight (Monoisotopic): 297.1187AlogP: 4.30#Rotatable Bonds: 3
Polar Surface Area: 20.31Molecular Species: NEUTRALHBA: 2HBD:
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: 13.95CX Basic pKa: CX LogP: 3.91CX LogD: 3.91
Aromatic Rings: 2Heavy Atoms: 21QED Weighted: 0.83Np Likeness Score: -0.61

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