1-benzyl-3-p-tolyl-1H-pyrrole-2,5-dione

ID: ALA2037371

Chembl Id: CHEMBL2037371

PubChem CID: 70690209

Max Phase: Preclinical

Molecular Formula: C18H15NO2

Molecular Weight: 277.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C2=CC(=O)N(Cc3ccccc3)C2=O)cc1

Standard InChI:  InChI=1S/C18H15NO2/c1-13-7-9-15(10-8-13)16-11-17(20)19(18(16)21)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3

Standard InChI Key:  PLQCDKKQKRJJDK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2037371

   1-benzyl-3-p-tolyl-1H-pyrrole-2,5-dione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 277.32

Molecular Weight (Monoisotopic): 277.1103

AlogP: 2.95

#Rotatable Bonds: 3

Polar Surface Area: 37.38

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.49

CX LogD: 3.49

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.81

Np Likeness Score: -0.36

References

1. Turner EM, Blazer LL, Neubig RR, Husbands SM..  (2012)  Small Molecule Inhibitors of Regulator of G Protein Signalling (RGS) Proteins.,  3  (2): [PMID:22368763] [10.1021/ml200263y]

2.  (2014)  Small molecule inhibitors of RGS proteins, 

Source

Source(2):

• Scientific Literature
• BindingDB Database