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

ID: ALA381099

Chembl Id: CHEMBL381099

Cas Number: 108774-82-9

PubChem CID: 10946795

Max Phase: Preclinical

Molecular Formula: C18H15NO4

Molecular Weight: 309.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C2=C(c3ccc(OC)cc3)C(=O)NC2=O)cc1

Standard InChI:  InChI=1S/C18H15NO4/c1-22-13-7-3-11(4-8-13)15-16(18(21)19-17(15)20)12-5-9-14(23-2)10-6-12/h3-10H,1-2H3,(H,19,20,21)

Standard InChI Key:  WRDXDCMVUJADCC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA381099

   1H-Pyrrole-2,5-dione, 3,4-bis(4-methoxyphenyl)-

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: 309.32

Molecular Weight (Monoisotopic): 309.1001

AlogP: 2.27

#Rotatable Bonds: 4

Polar Surface Area: 64.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.73

CX Basic pKa: ┄

CX LogP: 2.38

CX LogD: 2.38

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.88

Np Likeness Score: -0.03

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