SID103905537

ID: ALA1985690

PubChem CID: 49831003

Max Phase: Preclinical

Molecular Formula: C27H32N4O3S2

Molecular Weight: 524.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCOc1ccc(C(C)(C)CC)cc1S(=O)(=O)Nc1ccc(-c2csc3ncnc(N)c23)cc1

Standard InChI:  InChI=1S/C27H32N4O3S2/c1-5-7-14-34-22-13-10-19(27(3,4)6-2)15-23(22)36(32,33)31-20-11-8-18(9-12-20)21-16-35-26-24(21)25(28)29-17-30-26/h8-13,15-17,31H,5-7,14H2,1-4H3,(H2,28,29,30)

Standard InChI Key:  KNWWRJAPDGOPBT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
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   -0.7846   -0.2549    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6393    4.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8654    5.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622    6.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044    4.2184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   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
   -0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003    5.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6587    5.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    5.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5494    3.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4032    6.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038    6.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2726    5.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372    6.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941    4.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172    7.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276    4.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8241    7.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0791    8.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8860    8.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0
  1  4  2  0
  1  6  1  0
  1 12  1  0
  2 13  1  0
  2 19  1  0
  5 15  1  0
  5 32  1  0
  6 20  1  0
  7 13  2  0
  7 28  1  0
  8 17  1  0
  8 28  2  0
  9 17  1  0
 10 11  1  0
 10 13  1  0
 10 17  2  0
 11 14  1  0
 11 19  2  0
 12 15  1  0
 12 18  2  0
 14 22  2  0
 14 23  1  0
 15 24  2  0
 16 18  1  0
 16 21  1  0
 16 25  2  0
 20 26  2  0
 20 27  1  0
 21 29  1  0
 21 30  1  0
 21 31  1  0
 22 26  1  0
 23 27  2  0
 24 25  1  0
 29 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1985690

   N-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-2-butoxy-5-(2-methylbutan-2-yl)benzenesulfonamide

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: 524.71

Molecular Weight (Monoisotopic): 524.1916

AlogP: 6.61

#Rotatable Bonds: 10

Polar Surface Area: 107.20

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.01

CX Basic pKa: 4.08

CX LogP: 6.35

CX LogD: 5.92

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.23

Np Likeness Score: -1.55

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays