SID49726806

ID: ALA1323688

PubChem CID: 6493524

Max Phase: Preclinical

Molecular Formula: C16H22N4O3S

Molecular Weight: 350.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)N(C)CC(=O)NCCCn2ccnc2)cc1

Standard InChI:  InChI=1S/C16H22N4O3S/c1-14-4-6-15(7-5-14)24(22,23)19(2)12-16(21)18-8-3-10-20-11-9-17-13-20/h4-7,9,11,13H,3,8,10,12H2,1-2H3,(H,18,21)

Standard InChI Key:  RDZRICMMRASSSB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.2740   -2.7380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865   -2.0236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1385   -3.4525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174   -3.9755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884   -3.1505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1319   -2.7380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9897   -2.7380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8830   -1.7460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405   -2.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550   -2.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405   -1.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029   -2.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694   -1.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694   -2.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550   -1.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174   -3.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884   -3.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839   -1.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8463   -3.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2753   -3.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760   -1.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7434   -3.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608   -2.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2955   -2.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  2  0
  1  5  1  0
  1  9  1  0
  4 16  2  0
  5 12  1  0
  5 17  1  0
  6 16  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
  8 21  2  0
  8 24  1  0
  9 10  2  0
  9 11  1  0
 10 14  1  0
 11 15  2  0
 12 16  1  0
 13 14  2  0
 13 15  1  0
 13 18  1  0
 19 23  1  0
 20 23  1  0
 22 24  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1323688

   N-(3-Imidazol-1-yl-propyl)-2-[methyl-(toluene-4-sulfonyl)-amino]-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: 350.44

Molecular Weight (Monoisotopic): 350.1413

AlogP: 1.02

#Rotatable Bonds: 8

Polar Surface Area: 84.30

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.79

CX LogP: 0.40

CX LogD: 0.33

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.72

Np Likeness Score: -2.33

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays