SID124949502

ID: ALA3856076

PubChem CID: 42397777

Max Phase: Preclinical

Molecular Formula: C19H29N5O3S2

Molecular Weight: 439.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Cc1nc2cc(NS(=O)(=O)N(C)C)cc(C(=O)N3CCSCC3)c2n1C

Standard InChI:  InChI=1S/C19H29N5O3S2/c1-13(2)10-17-20-16-12-14(21-29(26,27)22(3)4)11-15(18(16)23(17)5)19(25)24-6-8-28-9-7-24/h11-13,21H,6-10H2,1-5H3

Standard InChI Key:  YEXAFJFSKNSDOI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
   12.0044    7.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0044    1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8083    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1441    6.2713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1535    6.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3817    5.5365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3817    7.9635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7054    8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4064    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0651    8.5607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8083    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8083    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1073    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4063    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1073    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1073    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4063    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9182    4.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4063    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7054    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    8.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7054    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0044    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5140    8.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6768   10.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    8.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    9.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0
  1  5  2  0
  1  8  1  0
  1 10  1  0
  2 24  1  0
  2 25  1  0
  3 16  2  0
  6 11  1  0
  6 14  1  0
  6 20  1  0
  7 12  1  0
  7 14  2  0
  8 15  1  0
  9 16  1  0
  9 21  1  0
  9 22  1  0
 10 26  1  0
 10 27  1  0
 11 12  1  0
 11 13  2  0
 12 17  2  0
 13 16  1  0
 13 18  1  0
 14 19  1  0
 15 17  1  0
 15 18  2  0
 19 23  1  0
 21 24  1  0
 22 25  1  0
 23 28  1  0
 23 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3856076

   N'-[2-isobutyl-1-methyl-7-(4-thiomorpholinylcarbonyl)-1H-benzimidazol-5-yl]-N,N-dimethylsulfamide

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: 439.61

Molecular Weight (Monoisotopic): 439.1712

AlogP: 2.18

#Rotatable Bonds: 6

Polar Surface Area: 87.54

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.44

CX Basic pKa: 5.55

CX LogP: 1.06

CX LogD: 1.05

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.75

Np Likeness Score: -1.90

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays