SID50085792

ID: ALA1600322

Cas Number: 338953-99-4

PubChem CID: 3840561

Max Phase: Preclinical

Molecular Formula: C14H20N4O2S2

Molecular Weight: 340.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCSc1nnc(CNS(=O)(=O)c2ccc(C)cc2)n1C

Standard InChI:  InChI=1S/C14H20N4O2S2/c1-4-9-21-14-17-16-13(18(14)3)10-15-22(19,20)12-7-5-11(2)6-8-12/h5-8,15H,4,9-10H2,1-3H3

Standard InChI Key:  KOQBDOMVFPBMQK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
    4.0041   -0.3774    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978   -0.0803    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491    0.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2590   -1.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543    0.1497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194   -0.6323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668   -1.1198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418   -1.1198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217   -0.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7887   -0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868   -0.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6063   -0.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9602    0.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4018   -0.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3579    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7448    0.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1864   -0.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543    0.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109   -0.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1425    0.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955   -0.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3086   -0.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0
  1  4  2  0
  1  6  1  0
  1 10  1  0
  2 11  1  0
  2 19  1  0
  5  9  1  0
  5 11  1  0
  5 18  1  0
  6 12  1  0
  7  8  1  0
  7  9  2  0
  8 11  2  0
  9 12  1  0
 10 13  2  0
 10 14  1  0
 13 16  1  0
 14 17  2  0
 15 16  2  0
 15 17  1  0
 15 20  1  0
 19 21  1  0
 21 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1600322

   4-methyl-N-{[4-methyl-5-(propylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzenesulfonamide

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: 340.47

Molecular Weight (Monoisotopic): 340.1028

AlogP: 2.10

#Rotatable Bonds: 7

Polar Surface Area: 76.88

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.38

CX Basic pKa: 1.13

CX LogP: 2.35

CX LogD: 2.35

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.78

Np Likeness Score: -2.57

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays