SID99495380

ID: ALA2362605

PubChem CID: 46948592

Max Phase: Preclinical

Molecular Formula: C22H26N2O4S

Molecular Weight: 414.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCc1ccc(S(=O)(=O)NC(=O)C2(C)CCN2C(=O)c2ccccc2)cc1

Standard InChI:  InChI=1S/C22H26N2O4S/c1-3-4-8-17-11-13-19(14-12-17)29(27,28)23-21(26)22(2)15-16-24(22)20(25)18-9-6-5-7-10-18/h5-7,9-14H,3-4,8,15-16H2,1-2H3,(H,23,26)

Standard InChI Key:  BYOVRDWRHSUDSL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
   -1.4293    0.8252    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7162    1.7332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659    4.3435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0008    0.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011    1.1549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766    3.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    1.6507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453    2.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447    2.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928    2.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1796    3.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4061    4.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169    3.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128    5.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4428    5.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1880    5.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0481    6.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933    5.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2234    6.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -1.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413   -2.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404   -2.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0
  1  5  2  0
  1  7  1  0
  1 15  1  0
  2  9  2  0
  3 12  2  0
  6  8  1  0
  6 11  1  0
  6 12  1  0
  7  9  1  0
  8  9  1  0
  8 10  1  0
  8 13  1  0
 10 11  1  0
 12 14  1  0
 14 18  2  0
 14 19  1  0
 15 16  2  0
 15 17  1  0
 16 21  1  0
 17 22  2  0
 18 23  1  0
 19 24  2  0
 20 21  2  0
 20 22  1  0
 20 26  1  0
 23 25  2  0
 24 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2362605

   1-benzoyl-N-(4-butylphenyl)sulfonyl-2-methylazetidine-2-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: 414.53

Molecular Weight (Monoisotopic): 414.1613

AlogP: 3.14

#Rotatable Bonds: 7

Polar Surface Area: 83.55

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.00

CX Basic pKa: ┄

CX LogP: 3.92

CX LogD: 2.98

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.75

Np Likeness Score: -0.67

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays