SID24803469

ID: ALA2005526

PubChem CID: 3167109

Max Phase: Preclinical

Molecular Formula: C20H23N5O2S

Molecular Weight: 397.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(=O)CSc2nnc(CNc3ccc(C)cc3)n2C)cc1

Standard InChI:  InChI=1S/C20H23N5O2S/c1-14-4-6-15(7-5-14)21-12-18-23-24-20(25(18)2)28-13-19(26)22-16-8-10-17(27-3)11-9-16/h4-11,21H,12-13H2,1-3H3,(H,22,26)

Standard InChI Key:  BPHSEBLPRDSKFJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -4.1088   -0.5226    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798   -1.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   -1.7601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9095    0.7104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5769   -0.4457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1290    0.1674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8725    1.7218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9654   -0.1101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8233   -0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7165    0.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0520    1.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943   -0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2964    1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798   -0.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2081    2.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509   -0.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1780   -1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5364   -0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509   -1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0285    2.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7231    3.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1780   -0.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5364   -1.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8792    3.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3641    3.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0587    3.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2147    4.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070   -1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  1 12  1  0
  2 14  2  0
  3 17  1  0
  3 28  1  0
  4  9  1  0
  4 10  1  0
  4 13  1  0
  5  6  1  0
  5  9  2  0
  6 10  2  0
  7 11  1  0
  7 15  1  0
  8 14  1  0
  8 16  1  0
 10 11  1  0
 12 14  1  0
 15 20  2  0
 15 21  1  0
 16 18  2  0
 16 19  1  0
 17 22  2  0
 17 23  1  0
 18 22  1  0
 19 23  2  0
 20 25  1  0
 21 26  2  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2005526

   N-(4-methoxyphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]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: 397.50

Molecular Weight (Monoisotopic): 397.1572

AlogP: 3.48

#Rotatable Bonds: 8

Polar Surface Area: 81.07

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.18

CX LogP: 2.66

CX LogD: 2.66

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.57

Np Likeness Score: -2.31

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays