SID49717547

ID: ALA2144363

PubChem CID: 803448

Max Phase: Preclinical

Molecular Formula: C16H20N4OS

Molecular Weight: 316.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1c(SCC(=O)NC2CC2)nnc1-c1ccc(C)cc1

Standard InChI:  InChI=1S/C16H20N4OS/c1-3-20-15(12-6-4-11(2)5-7-12)18-19-16(20)22-10-14(21)17-13-8-9-13/h4-7,13H,3,8-10H2,1-2H3,(H,17,21)

Standard InChI Key:  LUVZWLIBXHWDKF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.4437   -1.8466    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3071   -1.8175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -0.8815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -2.9815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -3.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6938   -4.1290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531   -1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506    0.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221   -3.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1870   -3.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8153   -2.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4654   -4.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3109   -3.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528    1.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  1 13  1  0
  2 15  2  0
  3  7  1  0
  3  8  1  0
  3 10  1  0
  4  5  1  0
  4  7  2  0
  5  8  2  0
  6 14  1  0
  6 15  1  0
  7  9  1  0
  9 11  2  0
  9 12  1  0
 10 21  1  0
 11 16  1  0
 12 17  2  0
 13 15  1  0
 14 19  1  0
 14 20  1  0
 16 18  2  0
 17 18  1  0
 18 22  1  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2144363

   N-cyclopropyl-2-[[4-ethyl-5-(4-methylphenyl)-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: 316.43

Molecular Weight (Monoisotopic): 316.1358

AlogP: 2.64

#Rotatable Bonds: 6

Polar Surface Area: 59.81

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.39

CX LogP: 2.37

CX LogD: 2.37

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.83

Np Likeness Score: -2.67

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays