3-(6-Amino-1-methyl-1H-indol-3-yl)-4-(1-methyl-1H-indol-3-yl)-pyrrole-2,5-dione

ID: ALA52128

Chembl Id: CHEMBL52128

PubChem CID: 5327684

Max Phase: Preclinical

Molecular Formula: C22H18N4O2

Molecular Weight: 370.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cc(C2=C(c3cn(C)c4cc(N)ccc34)C(=O)NC2=O)c2ccccc21

Standard InChI:  InChI=1S/C22H18N4O2/c1-25-10-15(13-5-3-4-6-17(13)25)19-20(22(28)24-21(19)27)16-11-26(2)18-9-12(23)7-8-14(16)18/h3-11H,23H2,1-2H3,(H,24,27,28)

Standard InChI Key:  KTAUCQCZXBJXPD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA52128

   Bisindolylmaleimide deriv. 42

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: 370.41

Molecular Weight (Monoisotopic): 370.1430

AlogP: 2.82

#Rotatable Bonds: 2

Polar Surface Area: 82.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.71

CX Basic pKa: 3.54

CX LogP: 2.52

CX LogD: 2.51

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.42

Np Likeness Score: -0.19

References

1. Davis PD, Hill CH, Lawton G, Nixon JS, Wilkinson SE, Hurst SA, Keech E, Turner SE..  (1992)  Inhibitors of protein kinase C. 1. 2,3-Bisarylmaleimides.,  35  (1): [PMID:1732526] [10.1021/jm00079a024]

Source

Source(1):

• Scientific Literature