4,6-dimethyl-5-phenyl-2-{[4-(o-methoxyphenyl)-1-piperazinyl]methyl}pyrrolo[3,4-c]pyrrole-1,3(2H,5H)-dione

ID: ALA4556356

PubChem CID: 155557383

Max Phase: Preclinical

Molecular Formula: C26H28N4O3

Molecular Weight: 444.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1N1CCN(CN2C(=O)c3c(c(C)n(-c4ccccc4)c3C)C2=O)CC1

Standard InChI:  InChI=1S/C26H28N4O3/c1-18-23-24(19(2)30(18)20-9-5-4-6-10-20)26(32)29(25(23)31)17-27-13-15-28(16-14-27)21-11-7-8-12-22(21)33-3/h4-12H,13-17H2,1-3H3

Standard InChI Key:  PTNGQUVJNJDFSL-UHFFFAOYSA-N

Molfile:  

 
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   38.5467  -14.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3 26  1  0
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 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4556356

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 444.54

Molecular Weight (Monoisotopic): 444.2161

AlogP: 3.48

#Rotatable Bonds: 5

Polar Surface Area: 58.02

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.25

CX LogP: 3.99

CX LogD: 3.98

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.56

Np Likeness Score: -1.21

References

1. Redzicka A, Szczukowski Ł, Kochel A, Wiatrak B, Gębczak K, Czyżnikowska Ż..  (2019)  COX-1/COX-2 inhibition activities and molecular docking study of newly designed and synthesized pyrrolo[3,4-c]pyrrole Mannich bases.,  27  (17): [PMID:31345747] [10.1016/j.bmc.2019.07.033]

Source

Source(1):

• Scientific Literature