SID24275190

ID: ALA1604944

PubChem CID: 1166601

Max Phase: Preclinical

Molecular Formula: C23H22F3N3O4S

Molecular Weight: 493.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3ccc(OC)c(OC)c3)n2)cc1

Standard InChI:  InChI=1S/C23H22F3N3O4S/c1-31-16-7-4-14(5-8-16)17-13-20(23(24,25)26)29-22(28-17)34-11-10-21(30)27-15-6-9-18(32-2)19(12-15)33-3/h4-9,12-13H,10-11H2,1-3H3,(H,27,30)

Standard InChI Key:  DARLFXICMATTGY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -0.3411    0.6326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700   -2.6674    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950   -1.8424    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9450   -1.8424    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3747    0.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3747   -1.0174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3424    1.8701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8023   -0.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0555   -0.6049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700    0.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5168    0.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700   -1.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6602    0.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2313    0.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6279    0.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9134    1.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6602   -0.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458    0.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3734    0.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313   -0.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458   -1.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8023    0.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879    0.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3747    1.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3747   -1.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0568    1.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0
  1 27  1  0
  2 14  1  0
  3 14  1  0
  4 14  1  0
  5 20  1  0
  5 32  1  0
  6 25  1  0
  6 33  1  0
  7 21  1  0
  7 34  1  0
  8 30  2  0
  9 12  2  0
  9 16  1  0
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 13 15  2  0
 13 17  1  0
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 20 25  1  0
 20 26  2  0
 21 23  2  0
 21 24  1  0
 22 26  1  0
 22 28  2  0
 25 29  2  0
 27 31  1  0
 28 29  1  0
 30 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604944

   N-(3,4-dimethoxyphenyl)-3-{[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanamide

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: 493.51

Molecular Weight (Monoisotopic): 493.1283

AlogP: 5.31

#Rotatable Bonds: 9

Polar Surface Area: 82.57

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.81

CX LogP: 5.23

CX LogD: 5.23

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.32

Np Likeness Score: -1.60

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays