SID4256642

ID: ALA1604290

PubChem CID: 1297523

Max Phase: Preclinical

Molecular Formula: C23H29N3O4S

Molecular Weight: 443.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1

Standard InChI:  InChI=1S/C23H29N3O4S/c1-30-22-8-4-3-7-21(22)24-15-17-25(18-16-24)23(27)19-9-11-20(12-10-19)31(28,29)26-13-5-2-6-14-26/h3-4,7-12H,2,5-6,13-18H2,1H3

Standard InChI Key:  HEQZKIBJTUEGCD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.1419   -6.2046    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669   -6.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831   -6.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726   -2.4921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2853   -0.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419   -7.0296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564   -2.4921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2853   -1.6671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419   -5.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419   -3.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419   -2.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726   -4.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564   -4.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9998   -1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726   -4.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564   -4.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564   -1.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708   -2.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9998   -0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564   -7.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726   -7.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708   -1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2853   -2.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7143   -1.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564   -8.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726   -8.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7143   -0.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419   -8.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4287   -1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4287   -0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2853    0.8079    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  9  1  0
  4 11  2  0
  5 19  1  0
  5 31  1  0
  6 20  1  0
  6 21  1  0
  7 11  1  0
  7 17  1  0
  7 18  1  0
  8 14  1  0
  8 22  1  0
  8 23  1  0
  9 12  2  0
  9 13  1  0
 10 11  1  0
 10 15  2  0
 10 16  1  0
 12 15  1  0
 13 16  2  0
 14 19  1  0
 14 24  2  0
 17 22  1  0
 18 23  1  0
 19 27  2  0
 20 25  1  0
 21 26  1  0
 24 29  1  0
 25 28  1  0
 26 28  1  0
 27 30  1  0
 29 30  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604290

   1-(2-Methoxyphenyl)-4-[4-(1-piperidinylsulfonyl)benzoyl]piperazine

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: 443.57

Molecular Weight (Monoisotopic): 443.1879

AlogP: 2.83

#Rotatable Bonds: 5

Polar Surface Area: 70.16

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.22

CX LogP: 2.76

CX LogD: 2.76

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.71

Np Likeness Score: -1.76

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays