1-methyl-3-((1-methyl-5-nitro-1H-imidazol-2-yl)methylene)pyrrolidin-2-one

ID: ALA4780356

PubChem CID: 10014326

Max Phase: Preclinical

Molecular Formula: C10H12N4O3

Molecular Weight: 236.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CC/C(=C\c2ncc([N+](=O)[O-])n2C)C1=O

Standard InChI:  InChI=1S/C10H12N4O3/c1-12-4-3-7(10(12)15)5-8-11-6-9(13(8)2)14(16)17/h5-6H,3-4H2,1-2H3/b7-5+

Standard InChI Key:  PETVWKNEMRKOMO-FNORWQNLSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    7.0954   -4.7498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9204   -4.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1772   -3.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5079   -3.4790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8429   -3.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5067   -2.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9661   -3.7127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1387   -2.9060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5785   -4.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582   -3.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4454   -4.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425   -4.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2303   -4.8090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7826   -5.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -5.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060   -3.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4099   -4.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  4  6  1  0
  7  8  2  0
  7  9  1  0
  3  7  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 12 16  2  0
 13 17  1  0
M  CHG  2   7   1   9  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4780356

   (3E)-1-methyl-3-[(1-methyl-5-nitroimidazol-2-yl)methylidene]pyrrolidin-2-one

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: 236.23

Molecular Weight (Monoisotopic): 236.0909

AlogP: 0.57

#Rotatable Bonds: 2

Polar Surface Area: 81.27

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.04

CX LogP: 0.06

CX LogD: 0.06

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.43

Np Likeness Score: -0.66

References

1. Riches A,Hart CJS,Trenholme KR,Skinner-Adams TS.  (2020)  Anti-Giardia Drug Discovery: Current Status and Gut Feelings.,  63  (22.0): [PMID:32869995] [10.1021/acs.jmedchem.0c00910]

Source

Source(1):

• Scientific Literature