SID173028056

ID: ALA3561819

PubChem CID: 73058454

Max Phase: Preclinical

Molecular Formula: C24H25NO3S

Molecular Weight: 407.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccc(-n2c(C)cc(C(=O)CSCc3cccc(C)c3)c2C)cc1

Standard InChI:  InChI=1S/C24H25NO3S/c1-16-6-5-7-19(12-16)14-29-15-23(26)22-13-17(2)25(18(22)3)21-10-8-20(9-11-21)24(27)28-4/h5-13H,14-15H2,1-4H3

Standard InChI Key:  FPZRLVWMYYWLRU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.7491   -1.0035    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275   -0.7018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1087    2.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4063    3.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889    1.5379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5154    0.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    0.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437    1.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929    1.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865    1.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6095   -0.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929    2.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966    1.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003    2.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018    0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966    3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003    1.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761    2.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180   -0.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4052    3.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887   -1.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576   -1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260   -2.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6966   -1.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5474   -3.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4100   -2.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394   -3.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6723   -2.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6723    3.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0
  1 22  1  0
  2 11  2  0
  3 20  1  0
  3 29  1  0
  4 20  2  0
  5  6  1  0
  5  8  1  0
  5  9  1  0
  6  7  2  0
  6 15  1  0
  7 10  1  0
  7 11  1  0
  8 10  2  0
  8 18  1  0
  9 12  2  0
  9 13  1  0
 11 19  1  0
 12 16  1  0
 13 17  2  0
 14 16  2  0
 14 17  1  0
 14 20  1  0
 21 22  1  0
 21 24  2  0
 21 26  1  0
 23 24  1  0
 23 25  2  0
 23 28  1  0
 25 27  1  0
 26 27  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3561819

   Methyl 4-[2,5-dimethyl-3-[2-[(3-methylphenyl)methylsulfanyl]acetyl]pyrrol-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: 407.54

Molecular Weight (Monoisotopic): 407.1555

AlogP: 5.31

#Rotatable Bonds: 7

Polar Surface Area: 48.30

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: 5.64

CX LogD: 5.64

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.39

Np Likeness Score: -1.77

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays