SID173028062

ID: ALA3560758

PubChem CID: 73058509

Max Phase: Preclinical

Molecular Formula: C23H23F2NO2S

Molecular Weight: 415.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(CSCC(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)cc1

Standard InChI:  InChI=1S/C23H23F2NO2S/c1-15-4-6-18(7-5-15)13-29-14-22(27)21-12-16(2)26(17(21)3)19-8-10-20(11-9-19)28-23(24)25/h4-12,23H,13-14H2,1-3H3

Standard InChI Key:  QMGMYJBSZVYNPE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.8029   -0.6296    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6185    3.4522    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0537    2.4784    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814   -0.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513    3.5359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351    1.9118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616    1.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3329    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975    2.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2391    2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634    0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2391    3.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9428    1.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479    0.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6464    3.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    2.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9428    3.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6464    2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4719    0.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9425   -1.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114   -0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798   -2.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504   -1.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012   -2.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0548    3.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639   -2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7932   -2.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646   -3.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0
  1 22  1  0
  2 26  1  0
  3 26  1  0
  4 12  2  0
  5 16  1  0
  5 26  1  0
  6  7  1  0
  6  9  1  0
  6 10  1  0
  7  8  2  0
  7 15  1  0
  8 11  1  0
  8 12  1  0
  9 11  2  0
  9 17  1  0
 10 13  2  0
 10 14  1  0
 12 20  1  0
 13 18  1  0
 14 19  2  0
 16 18  2  0
 16 19  1  0
 21 22  1  0
 21 24  2  0
 21 27  1  0
 23 24  1  0
 23 25  2  0
 25 28  1  0
 25 29  1  0
 27 28  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3560758

   1-[1-[4-(Difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-methylphenyl)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: 415.51

Molecular Weight (Monoisotopic): 415.1418

AlogP: 6.12

#Rotatable Bonds: 8

Polar Surface Area: 31.23

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.41

CX LogD: 6.41

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.42

Np Likeness Score: -2.11

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays