SID173028057

ID: ALA3560239

PubChem CID: 73058498

Max Phase: Preclinical

Molecular Formula: C24H25NO4S

Molecular Weight: 423.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccc(-n2c(C)cc(C(=O)CSCc3ccc(OC)cc3)c2C)cc1

Standard InChI:  InChI=1S/C24H25NO4S/c1-16-13-22(23(26)15-30-14-18-5-11-21(28-3)12-6-18)17(2)25(16)20-9-7-19(8-10-20)24(27)29-4/h5-13H,14-15H2,1-4H3

Standard InChI Key:  MGZAYXLHYDPOOC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.8029   -0.6167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814   -0.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0548    3.1412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3525    4.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -3.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351    1.9246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616    1.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3329    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975    2.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2391    2.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    1.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2391    3.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9428    1.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6464    3.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9428    3.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6464    2.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    2.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4719    0.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513    3.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9425   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798   -2.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012   -2.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114   -0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504   -1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639   -2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7932   -2.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6185    3.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455   -4.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0
  1 25  1  0
  2 12  2  0
  3 21  1  0
  3 29  1  0
  4 21  2  0
  5 24  1  0
  5 30  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 19  1  0
 10 13  2  0
 10 14  1  0
 12 20  1  0
 13 17  1  0
 14 18  2  0
 16 17  2  0
 16 18  1  0
 16 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:

   

   ALA3560239

   Methyl 4-[3-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate

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: 423.53

Molecular Weight (Monoisotopic): 423.1504

AlogP: 5.01

#Rotatable Bonds: 8

Polar Surface Area: 57.53

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.97

CX LogD: 4.97

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.38

Np Likeness Score: -1.53

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays