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

ID: ALA371025

Chembl Id: CHEMBL371025

PubChem CID: 11631174

Max Phase: Preclinical

Molecular Formula: C18H11ClN2O2

Molecular Weight: 322.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C18H11ClN2O2/c19-11-7-5-10(6-8-11)15-16(18(23)21-17(15)22)13-9-20-14-4-2-1-3-12(13)14/h1-9,20H,(H,21,22,23)

Standard InChI Key:  OEDFYEIYDWHFCZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA371025

   3-(4-chlorophenyl)-4-(1H-indol-3-yl)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: 322.75

Molecular Weight (Monoisotopic): 322.0509

AlogP: 3.39

#Rotatable Bonds: 2

Polar Surface Area: 61.96

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.87

CX Basic pKa: ┄

CX LogP: 3.40

CX LogD: 3.40

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.71

Np Likeness Score: -0.14

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