SID4247577

ID: ALA1535101

PubChem CID: 3241773

Max Phase: Preclinical

Molecular Formula: C18H37N3O4S

Molecular Weight: 391.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCCNC(=O)C1CCN(S(=O)(=O)N(CC(C)C)CC(C)C)CC1

Standard InChI:  InChI=1S/C18H37N3O4S/c1-15(2)13-21(14-16(3)4)26(23,24)20-10-7-17(8-11-20)18(22)19-9-6-12-25-5/h15-17H,6-14H2,1-5H3,(H,19,22)

Standard InChI Key:  FDKVOURYMDUWKX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.1888    0.6273    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7763    1.3418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013   -0.0871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -1.8477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2414   -0.6102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    0.2148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9033    1.0398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835   -0.6102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744   -0.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2401    0.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9546   -0.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9033    1.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6178    0.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2401   -1.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9546    0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -1.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6178    2.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    1.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6178    3.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    1.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172    1.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0467    0.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980   -1.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8125   -0.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5269   -1.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9559   -1.0227    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  7  1  0
  4 16  2  0
  5 25  1  0
  5 26  1  0
  6  9  1  0
  6 10  1  0
  7 12  1  0
  7 13  1  0
  8 16  1  0
  8 23  1  0
  9 14  1  0
 10 15  1  0
 11 14  1  0
 11 15  1  0
 11 16  1  0
 12 17  1  0
 13 18  1  0
 17 19  1  0
 17 20  1  0
 18 21  1  0
 18 22  1  0
 23 24  1  0
 24 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1535101

   1-[(diisobutylamino)sulfonyl]-N-(3-methoxypropyl)piperidine-4-carboxamide

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: 391.58

Molecular Weight (Monoisotopic): 391.2505

AlogP: 1.71

#Rotatable Bonds: 11

Polar Surface Area: 78.95

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.89

CX LogD: 0.89

Aromatic Rings: ┄

Heavy Atoms: 26

QED Weighted: 0.54

Np Likeness Score: -1.55

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays