SID3711709

ID: ALA1611351

PubChem CID: 2997737

Max Phase: Preclinical

Molecular Formula: C15H23N3O4S

Molecular Weight: 341.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCN(C(=O)NC(=O)Nc1cc(C)ccc1C)S(C)(=O)=O

Standard InChI:  InChI=1S/C15H23N3O4S/c1-5-6-9-18(23(4,21)22)15(20)17-14(19)16-13-10-11(2)7-8-12(13)3/h7-8,10H,5-6,9H2,1-4H3,(H2,16,17,19,20)

Standard InChI Key:  AYFSJZCOIJATIE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 23  0  0  0  0  0  0  0  0999 V2000
    4.2832    0.5454    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2832    1.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1082    0.5454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5687   -1.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398   -1.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2832   -0.2796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542   -0.2796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253   -0.2796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5687   -0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108   -0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398   -0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9977   -0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108   -1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0036   -0.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4582    0.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181   -0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0036   -1.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181   -1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7121   -0.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253   -1.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326   -0.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4266   -0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1411   -0.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  2  0
  1  6  1  0
  1 15  1  0
  4  9  2  0
  5 11  2  0
  6  9  1  0
  6 12  1  0
  7  9  1  0
  7 11  1  0
  8 10  1  0
  8 11  1  0
 10 13  1  0
 10 14  2  0
 12 19  1  0
 13 17  2  0
 13 20  1  0
 14 16  1  0
 16 18  2  0
 16 21  1  0
 17 18  1  0
 19 22  1  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1611351

   1-Butyl-3-[(2,5-dimethylphenyl)carbamoyl]-1-methylsulfonylurea

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: 341.43

Molecular Weight (Monoisotopic): 341.1409

AlogP: 2.61

#Rotatable Bonds: 5

Polar Surface Area: 95.58

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.71

CX Basic pKa: ┄

CX LogP: 2.59

CX LogD: 2.59

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.86

Np Likeness Score: -1.69

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays