SID51085465

ID: ALA1603215

Cas Number: 899991-55-0

PubChem CID: 18580945

Max Phase: Preclinical

Molecular Formula: C22H27FN4O4S

Molecular Weight: 462.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(F)cc2)C(=O)N2CCN(C)CC2)cc1

Standard InChI:  InChI=1S/C22H27FN4O4S/c1-17-3-9-20(10-4-17)32(30,31)27(22(29)26-13-11-25(2)12-14-26)16-21(28)24-15-18-5-7-19(23)8-6-18/h3-10H,11-16H2,1-2H3,(H,24,28)

Standard InChI Key:  NECWHFNXGDYHEP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
   -3.3202   -0.0153    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1100    1.2222    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077    0.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7327   -0.7297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8913   -1.6653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768   -1.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6058   -0.4278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202   -1.6653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7492   -2.4903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   -0.0153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0347    0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6058   -1.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8913   -0.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7492   -0.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0347    1.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768   -0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202   -2.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0347   -1.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4637    0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7492    1.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4637    1.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0347   -2.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7492   -1.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521   -0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -0.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1781    1.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4637   -2.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666    0.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6811   -0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955    0.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6811    1.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955   -0.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0
  1  4  2  0
  1  7  1  0
  1 11  1  0
  2 30  1  0
  5 12  2  0
  6 16  2  0
  7 12  1  0
  7 13  1  0
  8 12  1  0
  8 17  1  0
  8 18  1  0
  9 22  1  0
  9 23  1  0
  9 27  1  0
 10 16  1  0
 10 24  1  0
 11 14  2  0
 11 15  1  0
 13 16  1  0
 14 19  1  0
 15 20  2  0
 17 22  1  0
 18 23  1  0
 19 21  2  0
 20 21  1  0
 21 26  1  0
 24 25  1  0
 25 28  2  0
 25 29  1  0
 28 31  1  0
 29 32  2  0
 30 31  2  0
 30 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1603215

   N-(2-((4-fluorobenzyl)amino)-2-oxoethyl)-4-methyl-N-tosylpiperazine-1-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: 462.55

Molecular Weight (Monoisotopic): 462.1737

AlogP: 1.81

#Rotatable Bonds: 6

Polar Surface Area: 90.03

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.79

CX Basic pKa: 6.32

CX LogP: 2.03

CX LogD: 1.99

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.71

Np Likeness Score: -1.70

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays