SID173028063

ID: ALA3561387

PubChem CID: 73058518

Max Phase: Preclinical

Molecular Formula: C23H23F2NO3S

Molecular Weight: 431.50

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H23F2NO3S/c1-15-12-21(22(27)14-30-13-17-4-8-19(28-3)9-5-17)16(2)26(15)18-6-10-20(11-7-18)29-23(24)25/h4-12,23H,13-14H2,1-3H3

Standard InChI Key:  DPIIDSDHXSZGPU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 30 32  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
   -4.6185    3.7894    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0537    2.8156    0.0000 F   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
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    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
   -2.6464    3.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
  1 19  1  0
  1 25  1  0
  2 29  1  0
  3 29  1  0
  4 13  2  0
  5 18  1  0
  5 29  1  0
  6 24  1  0
  6 30  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 17  1  0
 11 14  2  0
 11 15  1  0
 13 19  1  0
 14 20  1  0
 15 21  2  0
 18 20  2  0
 18 21  1  0
 22 25  1  0
 22 26  2  0
 22 27  1  0
 23 24  2  0
 23 26  1  0
 24 28  1  0
 27 28  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3561387

   1-[1-[4-(Difluoromethoxy)phenyl]-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: 431.50

Molecular Weight (Monoisotopic): 431.1367

AlogP: 5.82

#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: 5.74

CX LogD: 5.74

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.40

Np Likeness Score: -1.93

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays