SID3714518

ID: ALA1601573

PubChem CID: 2526863

Max Phase: Preclinical

Molecular Formula: C22H20N4O3S

Molecular Weight: 420.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1NC(=O)Cc1noc(CSc2cc(C)c3ccccc3n2)n1

Standard InChI:  InChI=1S/C22H20N4O3S/c1-14-11-22(24-16-8-4-3-7-15(14)16)30-13-21-25-19(26-29-21)12-20(27)23-17-9-5-6-10-18(17)28-2/h3-11H,12-13H2,1-2H3,(H,23,27)

Standard InChI Key:  LGCFFMPQJCFESL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -2.8186   -0.8207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5823    2.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4564    2.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3897   -0.8207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6193    1.2373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8388    0.6943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6125    3.5836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6752   -2.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6752   -1.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3897   -2.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -1.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -2.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5331    0.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4263    1.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393   -2.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393   -0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186    0.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4330    3.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7618    2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2769    2.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9179    3.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538   -2.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538   -1.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3897   -3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7685    4.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7384    3.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5890    4.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0739    3.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0672    1.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0
  1 18  1  0
  2  7  1  0
  2 14  1  0
  3 22  1  0
  3 30  1  0
  4 21  2  0
  5 10  2  0
  5 12  1  0
  6 14  2  0
  6 15  1  0
  7 15  2  0
  8 19  1  0
  8 21  1  0
  9 10  1  0
  9 11  2  0
  9 16  1  0
 10 17  1  0
 11 13  1  0
 11 25  1  0
 12 13  2  0
 14 18  1  0
 15 20  1  0
 16 23  2  0
 17 24  2  0
 19 22  1  0
 19 26  2  0
 20 21  1  0
 22 27  2  0
 23 24  1  0
 26 28  1  0
 27 29  1  0
 28 29  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1601573

   N-(2-methoxyphenyl)-2-[5-[(4-methylquinolin-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 420.49

Molecular Weight (Monoisotopic): 420.1256

AlogP: 4.41

#Rotatable Bonds: 7

Polar Surface Area: 90.14

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.24

CX Basic pKa: 3.55

CX LogP: 4.92

CX LogD: 4.92

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.44

Np Likeness Score: -2.09

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays