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

ID: ALA4537150

PubChem CID: 155548701

Max Phase: Preclinical

Molecular Formula: C27H30N4O3

Molecular Weight: 458.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1ccccc1N1CCN(CN2C(=O)c3c(c(C)n(-c4ccccc4)c3C)C2=O)CC1

Standard InChI:  InChI=1S/C27H30N4O3/c1-4-34-23-13-9-8-12-22(23)29-16-14-28(15-17-29)18-30-26(32)24-19(2)31(20(3)25(24)27(30)33)21-10-6-5-7-11-21/h5-13H,4,14-18H2,1-3H3

Standard InChI Key:  SEZMUHRGPNOBDH-UHFFFAOYSA-N

Molfile:  

 
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 33 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4537150

   ---

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: 458.56

Molecular Weight (Monoisotopic): 458.2318

AlogP: 3.87

#Rotatable Bonds: 6

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: 4.34

CX LogD: 4.34

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.53

Np Likeness Score: -1.30

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