N-(thiophen-2-ylmethyl)quinoxaline-6-carboxamide

ID: ALA4580935

PubChem CID: 736232

Max Phase: Preclinical

Molecular Formula: C14H11N3OS

Molecular Weight: 269.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCc1cccs1)c1ccc2nccnc2c1

Standard InChI:  InChI=1S/C14H11N3OS/c18-14(17-9-11-2-1-7-19-11)10-3-4-12-13(8-10)16-6-5-15-12/h1-8H,9H2,(H,17,18)

Standard InChI Key:  ZZCPENMOMKGBMP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   13.1149  -18.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1138  -18.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5286  -18.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8200  -17.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5315  -18.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8210  -19.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8195  -20.0917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5277  -20.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2389  -20.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2369  -19.2745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4071  -17.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4069  -16.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6995  -18.0487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9917  -17.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2841  -18.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5404  -17.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9937  -18.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4025  -19.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2018  -18.8638    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  6  1  0
  5  3  1  0
  3  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  2  0
  1 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4580935

   N-[(thiophen-2-yl)methyl]quinoxaline-6-carboxamide

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: 269.33

Molecular Weight (Monoisotopic): 269.0623

AlogP: 2.62

#Rotatable Bonds: 3

Polar Surface Area: 54.88

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.13

CX LogP: 2.01

CX LogD: 2.01

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.79

Np Likeness Score: -2.39

References

1. Ruiz V, Czyzyk DJ, Valhondo M, Jorgensen WL, Anderson KS..  (2019)  Novel allosteric covalent inhibitors of bifunctional Cryptosporidium hominis TS-DHFR from parasitic protozoa identified by virtual screening.,  29  (11): [PMID:30929953] [10.1016/j.bmcl.2019.03.022]

Source

Source(1):

• Scientific Literature