3-(5-phenyl-1H-pyrrol-2-yl)quinoxalin-2(1H)-one

ID: ALA4877620

PubChem CID: 163286144

Max Phase: Preclinical

Molecular Formula: C18H13N3O

Molecular Weight: 287.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1[nH]c2ccccc2nc1-c1ccc(-c2ccccc2)[nH]1

Standard InChI:  InChI=1S/C18H13N3O/c22-18-17(20-14-8-4-5-9-15(14)21-18)16-11-10-13(19-16)12-6-2-1-3-7-12/h1-11,19H,(H,21,22)

Standard InChI Key:  VNVVMHJFYUGPAU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.9602   -2.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591   -3.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -3.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653   -2.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -2.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728   -3.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.9872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7909   -3.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7920   -2.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0813   -2.3459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4974   -3.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4968   -2.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2425   -2.6899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7908   -2.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839   -1.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5842   -1.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6021   -2.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9319   -2.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7436   -3.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2264   -2.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917   -1.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0810   -1.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  8 11  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
  9 12  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 14 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4877620

   ---

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: 287.32

Molecular Weight (Monoisotopic): 287.1059

AlogP: 3.59

#Rotatable Bonds: 2

Polar Surface Area: 61.54

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.12

CX Basic pKa: ┄

CX LogP: 3.45

CX LogD: 3.45

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.59

Np Likeness Score: -0.78

References

1. Dutysheva EA, Utepova IA, Trestsova MA, Anisimov AS, Charushin VN, Chupakhin ON, Margulis BA, Guzhova IV, Lazarev VF..  (2021)  Synthesis and approbation of new neuroprotective chemicals of pyrrolyl- and indolylazine classes in a cell model of Alzheimer's disease.,  222  [PMID:34087544] [10.1016/j.ejmech.2021.113577]

Source

Source(1):

• Scientific Literature