SID173028059

ID: ALA3560937

PubChem CID: 73058497

Max Phase: Preclinical

Molecular Formula: C24H27NO2S

Molecular Weight: 393.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc(-n2c(C)cc(C(=O)CSCc3cccc(C)c3)c2C)cc1

Standard InChI:  InChI=1S/C24H27NO2S/c1-5-27-22-11-9-21(10-12-22)25-18(3)14-23(19(25)4)24(26)16-28-15-20-8-6-7-17(2)13-20/h6-14H,5,15-16H2,1-4H3

Standard InChI Key:  VLYGRDKCVGSADG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.7491   -0.6791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275   -0.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4052    3.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889    1.8623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5154    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    0.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437    2.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865    1.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6095    0.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929    3.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966    1.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018    0.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761    2.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180    0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003    3.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966    3.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887   -1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576   -0.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260   -2.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6966   -1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5474   -2.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4100   -2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394   -2.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1087    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6723   -2.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6723    3.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0
  1 20  1  0
  2 10  2  0
  3 16  1  0
  3 26  1  0
  4  5  1  0
  4  7  1  0
  4  8  1  0
  5  6  2  0
  5 13  1  0
  6  9  1  0
  6 10  1  0
  7  9  2  0
  7 14  1  0
  8 11  2  0
  8 12  1  0
 10 15  1  0
 11 17  1  0
 12 18  2  0
 16 17  2  0
 16 18  1  0
 19 20  1  0
 19 22  2  0
 19 24  1  0
 21 22  1  0
 21 23  2  0
 21 27  1  0
 23 25  1  0
 24 25  2  0
 26 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3560937

   1-[1-(4-Ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(3-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: 393.55

Molecular Weight (Monoisotopic): 393.1763

AlogP: 5.92

#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: 5.84

CX LogD: 5.84

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.45

Np Likeness Score: -2.03

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays