3-(1H-pyrrole-3-yl)-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole-2,5-dione

ID: ALA201512

Chembl Id: CHEMBL201512

PubChem CID: 44407451

Max Phase: Preclinical

Molecular Formula: C17H16N2O5

Molecular Weight: 328.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C2=C(c3cc[nH]c3)C(=O)NC2=O)cc(OC)c1OC

Standard InChI:  InChI=1S/C17H16N2O5/c1-22-11-6-10(7-12(23-2)15(11)24-3)14-13(9-4-5-18-8-9)16(20)19-17(14)21/h4-8,18H,1-3H3,(H,19,20,21)

Standard InChI Key:  NSRCSPNAUNAFIF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA201512

   3-(1H-pyrrole-3-yl)-4-(3,4,5-trimethoxyphenyl)-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: 328.32

Molecular Weight (Monoisotopic): 328.1059

AlogP: 1.61

#Rotatable Bonds: 5

Polar Surface Area: 89.65

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.72

CX Basic pKa: ┄

CX LogP: 1.31

CX LogD: 1.31

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.81

Np Likeness Score: 0.19

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