SID173028061

ID: ALA3561539

PubChem CID: 73058477

Max Phase: Preclinical

Molecular Formula: C22H21F2NO3S

Molecular Weight: 417.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(SCC(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)cc1

Standard InChI:  InChI=1S/C22H21F2NO3S/c1-14-12-20(21(26)13-29-19-10-8-17(27-3)9-11-19)15(2)25(14)16-4-6-18(7-5-16)28-22(23)24/h4-12,22H,13H2,1-3H3

Standard InChI Key:  LKAQDCQASCWLEL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.4036   -1.3810    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0178    2.7008    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530    1.7269    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180   -1.0794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7507    2.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375   -1.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9344    1.1603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610    0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665    0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018    1.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6385    1.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409    0.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640   -0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6385    2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421    1.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473   -0.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -0.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0694    2.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0458    2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421    2.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0458    1.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2121   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8286   -1.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440   -2.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6885   -0.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4967   -0.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4542    2.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0178   -1.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0
  1 22  1  0
  2 28  1  0
  3 28  1  0
  4 13  2  0
  5 19  1  0
  5 28  1  0
  6 24  1  0
  6 29  1  0
  7  8  1  0
  7 10  1  0
  7 11  1  0
  8  9  2  0
  8 16  1  0
  9 12  1  0
  9 13  1  0
 10 12  2  0
 10 18  1  0
 11 14  2  0
 11 15  1  0
 13 17  1  0
 14 20  1  0
 15 21  2  0
 19 20  2  0
 19 21  1  0
 22 25  2  0
 22 26  1  0
 23 24  2  0
 23 25  1  0
 24 27  1  0
 26 27  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3561539

   1-[1-[4-(Difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methoxyphenyl)sulfanylethanone

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: 417.48

Molecular Weight (Monoisotopic): 417.1210

AlogP: 5.68

#Rotatable Bonds: 8

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: 5.49

CX LogD: 5.49

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.35

Np Likeness Score: -2.06

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays