SID99361174

ID: ALA3559854

PubChem CID: 8565517

Max Phase: Preclinical

Molecular Formula: C22H24N2O2S2

Molecular Weight: 412.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(CCc3cccs3)c2C)cc1

Standard InChI:  InChI=1S/C22H24N2O2S2/c1-15-13-21(16(2)24(15)11-10-19-5-4-12-27-19)22(26)14-28-20-8-6-18(7-9-20)23-17(3)25/h4-9,12-13H,10-11,14H2,1-3H3,(H,23,25)

Standard InChI Key:  XSUVKKAGEGBNBT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.3375    2.5187    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834   -2.8980    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667    1.6937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333    2.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417   -0.8105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5208    4.1687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875   -0.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667   -0.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209   -0.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -1.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375    1.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000    0.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917   -2.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500   -1.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250    2.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084   -2.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8041    3.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916    2.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250    3.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8041    2.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916    4.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625   -3.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -3.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5959   -4.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333    3.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500    4.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0
  1 17  1  0
  2 18  1  0
  2 25  1  0
  3 11  2  0
  4 27  2  0
  5  8  1  0
  5  9  1  0
  5 12  1  0
  6 19  1  0
  6 27  1  0
  7  8  2  0
  7 10  1  0
  7 11  1  0
  8 14  1  0
  9 10  2  0
  9 16  1  0
 11 13  1  0
 12 15  1  0
 15 18  1  0
 17 20  2  0
 17 21  1  0
 18 24  2  0
 19 22  2  0
 19 23  1  0
 20 22  1  0
 21 23  2  0
 24 26  1  0
 25 26  2  0
 27 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3559854

   N-[4-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide

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: 412.58

Molecular Weight (Monoisotopic): 412.1279

AlogP: 5.34

#Rotatable Bonds: 8

Polar Surface Area: 51.10

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.96

CX Basic pKa: ┄

CX LogP: 4.39

CX LogD: 4.39

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.40

Np Likeness Score: -2.60

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays