3-(4-methoxyphenyl)-4-phenyl-1H-pyrrole-2,5-dione

ID: ALA372076

Chembl Id: CHEMBL372076

PubChem CID: 11572699

Max Phase: Preclinical

Molecular Formula: C17H13NO3

Molecular Weight: 279.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C2=C(c3ccccc3)C(=O)NC2=O)cc1

Standard InChI:  InChI=1S/C17H13NO3/c1-21-13-9-7-12(8-10-13)15-14(16(19)18-17(15)20)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,19,20)

Standard InChI Key:  PXJXUZZVGCBPLM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA372076

   3-(4-Methoxyphenyl)-4-phenylpyrrole-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: 279.30

Molecular Weight (Monoisotopic): 279.0895

AlogP: 2.26

#Rotatable Bonds: 3

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.73

CX Basic pKa: ┄

CX LogP: 2.54

CX LogD: 2.54

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.88

Np Likeness Score: -0.12

References

1. Peifer C, Stoiber T, Unger E, Totzke F, Schächtele C, Marmé D, Brenk R, Klebe G, Schollmeyer D, Dannhardt G..  (2006)  Design, synthesis, and biological evaluation of 3,4-diarylmaleimides as angiogenesis inhibitors.,  49  (4): [PMID:16480264] [10.1021/jm0580297]

Source

Source(1):

• Scientific Literature