(2-((1H-pyrazol-1-yl)methyl)pyrrolidin-1-yl)(3-hydroxyquinoxalin-2-yl)methanone

ID: ALA5285281

Max Phase: Preclinical

Molecular Formula: C17H17N5O2

Molecular Weight: 323.36

Names and Identifiers

Canonical SMILES:  O=C(c1nc2ccccc2nc1O)N1CCCC1Cn1cccn1

Standard InChI:  InChI=1S/C17H17N5O2/c23-16-15(19-13-6-1-2-7-14(13)20-16)17(24)22-10-3-5-12(22)11-21-9-4-8-18-21/h1-2,4,6-9,12H,3,5,10-11H2,(H,20,23)

Standard InChI Key:  FIDIIWHEKRIOQB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -2.6883   -2.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4051   -1.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4051   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901   -0.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9777   -1.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9777   -1.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594   -2.2612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5473   -1.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490   -1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2645   -0.6098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659   -0.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659    0.2160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5017    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466    1.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786    1.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8337    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313    0.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    1.0712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811   -1.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676   -2.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860    1.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215    2.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304    0.9421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  5 10  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 13 12  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 16 17  1  0
 17 18  1  0
 11 19  2  0
  8 20  1  0
 21 18  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5285281

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 323.36

Molecular Weight (Monoisotopic): 323.1382

AlogP: 1.84

#Rotatable Bonds: 3

Polar Surface Area: 84.14

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.17

CX Basic pKa: 2.48

CX LogP: 2.62

CX LogD: 2.62

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.79

Np Likeness Score: -1.70

References

1. Floresta G, Pistarà V, Amata E, Dichiara M, Marrazzo A, Prezzavento O, Rescifina A..  (2017)  Adipocyte fatty acid binding protein 4 (FABP4) inhibitors. A comprehensive systematic review.,  138  [PMID:28738306] [10.1016/j.ejmech.2017.07.022]

Source

Source(1):

• Scientific Literature