SID99361173

ID: ALA3561788

PubChem CID: 9535142

Max Phase: Preclinical

Molecular Formula: C20H21N3O2S2

Molecular Weight: 399.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(-c3nc(C)cs3)c2C)cc1

Standard InChI:  InChI=1S/C20H21N3O2S2/c1-12-10-27-20(21-12)23-13(2)9-18(14(23)3)19(25)11-26-17-7-5-16(6-8-17)22-15(4)24/h5-10H,11H2,1-4H3,(H,22,24)

Standard InChI Key:  JTDCETOEMIZIIQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.3292   -1.7771    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376    2.2189    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668    1.3938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2335    2.6315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418   -1.1106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126   -2.5607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209    3.8690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876   -0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    0.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669   -1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7210   -0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    0.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418   -3.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000   -0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749   -2.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9502   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376    1.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250    2.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418   -3.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042    3.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916    2.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250    3.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042    2.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916    3.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2335    3.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9502    3.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  1 16  1  0
  2 18  1  0
  2 19  1  0
  3 13  2  0
  4 26  2  0
  5  8  1  0
  5 10  1  0
  5 11  1  0
  6 11  2  0
  6 14  1  0
  7 21  1  0
  7 26  1  0
  8  9  2  0
  8 15  1  0
  9 12  1  0
  9 13  1  0
 10 12  2  0
 10 17  1  0
 13 18  1  0
 14 16  2  0
 14 20  1  0
 19 22  2  0
 19 23  1  0
 21 24  2  0
 21 25  1  0
 22 24  1  0
 23 25  2  0
 26 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3561788

   N-[4-[2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide

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: 399.54

Molecular Weight (Monoisotopic): 399.1075

AlogP: 4.79

#Rotatable Bonds: 6

Polar Surface Area: 63.99

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.91

CX Basic pKa: 1.98

CX LogP: 3.60

CX LogD: 3.60

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.48

Np Likeness Score: -2.53

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays