SID4251186

ID: ALA1528351

PubChem CID: 3244905

Max Phase: Preclinical

Molecular Formula: C24H32FN3O3S

Molecular Weight: 461.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccccc1CS(=O)(=O)CCC(=O)NCCCN1CCN(c2ccccc2F)CC1

Standard InChI:  InChI=1S/C24H32FN3O3S/c1-20-7-2-3-8-21(20)19-32(30,31)18-11-24(29)26-12-6-13-27-14-16-28(17-15-27)23-10-5-4-9-22(23)25/h2-5,7-10H,6,11-19H2,1H3,(H,26,29)

Standard InChI Key:  RTGQXVBORQBRTH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
   -5.8852   -3.9648    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005   -5.1896    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -3.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5790   -4.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5870   -3.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683   -5.8020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2281   -4.7814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   -4.3731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165   -6.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826   -6.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2995   -3.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6513   -4.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023   -6.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862   -4.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5987   -7.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0656   -4.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460   -5.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380   -4.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1308   -6.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1192   -3.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1817   -2.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2469   -7.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130   -7.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7138   -3.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8763   -4.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4710   -4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8299   -2.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7049   -3.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5960   -2.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1835   -4.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424   -4.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2906   -4.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0
  1  4  2  0
  1 12  1  0
  1 20  1  0
  2 10  1  0
  5 28  2  0
  6  9  1  0
  6 13  1  0
  6 14  1  0
  7 17  1  0
  7 18  1  0
  7 25  1  0
  8 28  1  0
  8 32  1  0
  9 10  1  0
  9 15  2  0
 10 19  2  0
 11 12  1  0
 11 16  1  0
 11 21  2  0
 13 17  1  0
 14 18  1  0
 15 22  1  0
 16 24  2  0
 16 30  1  0
 19 23  1  0
 20 26  1  0
 21 27  1  0
 22 23  2  0
 24 29  1  0
 25 31  1  0
 26 28  1  0
 27 29  2  0
 31 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1528351

   N-{3-[4-(2-fluorophenyl)piperazin-1-yl]propyl}-3-[(2-methylbenzyl)sulfonyl]propanamide

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: 461.60

Molecular Weight (Monoisotopic): 461.2148

AlogP: 2.77

#Rotatable Bonds: 10

Polar Surface Area: 69.72

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.93

CX LogP: 2.33

CX LogD: 2.32

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.55

Np Likeness Score: -1.87

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays