SID173028060

ID: ALA3560901

PubChem CID: 73058452

Max Phase: Preclinical

Molecular Formula: C24H27NO3S

Molecular Weight: 409.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc(-n2c(C)cc(C(=O)CSCc3ccc(OC)cc3)c2C)cc1

Standard InChI:  InChI=1S/C24H27NO3S/c1-5-28-22-12-8-20(9-13-22)25-17(2)14-23(18(25)3)24(26)16-29-15-19-6-10-21(27-4)11-7-19/h6-14H,5,15-16H2,1-4H3

Standard InChI Key:  WXUGPHBBQXCXOP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.8029   -0.2924    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814    0.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513    3.8731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -3.3496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351    2.2490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616    1.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3329    1.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975    2.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2391    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2391    3.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9428    2.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479    1.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    3.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4719    0.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6464    3.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9428    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6464    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9425   -1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798   -1.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012   -2.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114   -0.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504   -1.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639   -1.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7932   -2.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0548    3.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6185    3.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0
  1 23  1  0
  2 11  2  0
  3 17  1  0
  3 27  1  0
  4 22  1  0
  4 28  1  0
  5  6  1  0
  5  8  1  0
  5  9  1  0
  6  7  2  0
  6 14  1  0
  7 10  1  0
  7 11  1  0
  8 10  2  0
  8 15  1  0
  9 12  2  0
  9 13  1  0
 11 16  1  0
 12 18  1  0
 13 19  2  0
 17 18  2  0
 17 19  1  0
 20 23  1  0
 20 24  2  0
 20 25  1  0
 21 22  2  0
 21 24  1  0
 22 26  1  0
 25 26  2  0
 27 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3560901

   1-[1-(4-Ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanone

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: 409.55

Molecular Weight (Monoisotopic): 409.1712

AlogP: 5.62

#Rotatable Bonds: 9

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.17

CX LogD: 5.17

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.43

Np Likeness Score: -1.73

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays