SID26729910

ID: ALA1572640

PubChem CID: 2814104

Max Phase: Preclinical

Molecular Formula: C25H23N3O2S3

Molecular Weight: 493.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(-c2ccc(S(=O)(=O)N3CCN(C4c5ccccc5-c5ccccc54)CC3)s2)cs1

Standard InChI:  InChI=1S/C25H23N3O2S3/c1-17-26-22(16-31-17)23-10-11-24(32-23)33(29,30)28-14-12-27(13-15-28)25-20-8-4-2-6-18(20)19-7-3-5-9-21(19)25/h2-11,16,25H,12-15H2,1H3

Standard InChI Key:  BMHSCVUUBDLZNV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    0.6418   -1.3552    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093   -0.0453    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192    2.1914    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4668   -1.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832   -1.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418   -3.8302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418   -2.1802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843    2.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418   -4.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093   -5.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6064   -6.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0726   -2.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3563   -2.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256   -0.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393    1.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293    0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683   -5.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846   -5.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -6.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1297   -6.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    1.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518    2.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518    3.5013    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 14  1  0
  2 14  1  0
  2 19  1  0
  3 31  1  0
  3 32  1  0
  6  9  1  0
  6 15  1  0
  6 16  1  0
  7 22  1  0
  7 23  1  0
  8 25  1  0
  8 32  2  0
  9 10  1  0
  9 11  1  0
 10 12  1  0
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 19 25  1  0
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 20 29  1  0
 21 30  1  0
 24 26  1  0
 25 31  2  0
 27 29  2  0
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 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1572640

   1-(9H-fluoren-9-yl)-4-{[5-(2-methyl-1,3-thiazol-4-yl)-2-thienyl]sulfonyl}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: 493.68

Molecular Weight (Monoisotopic): 493.0952

AlogP: 5.26

#Rotatable Bonds: 4

Polar Surface Area: 53.51

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.95

CX LogP: 4.81

CX LogD: 4.80

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.39

Np Likeness Score: -1.56

References

1. PubChem BioAssay data set, 

2.  (2017)  Inhibitors of grb2-associated binding protein 1 (gab1) and methods of treating cancer using the same, 

Source

Source(2):

• PubChem BioAssays
• Patent Bioactivity Data