SID14719252

ID: ALA1464853

PubChem CID: 406171

Max Phase: Preclinical

Molecular Formula: C19H21Cl2N3O2S

Molecular Weight: 426.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C(Cl)=C(N2CCCCC2)C(=O)C(Cl)=C1c1cnc(N2CCCCC2)s1

Standard InChI:  InChI=1S/C19H21Cl2N3O2S/c20-14-13(12-11-22-19(27-12)24-9-5-2-6-10-24)17(25)15(21)16(18(14)26)23-7-3-1-4-8-23/h11H,1-10H2

Standard InChI Key:  TVYNWNKQFPNOBT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.3629   -0.0303    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9794   -3.0450    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0231    0.5819    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9492   -1.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327   -1.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616   -2.8725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3580    0.5819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6906    1.8918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932   -0.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1767   -2.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0273   -0.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287   -1.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6438   -2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122   -1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2781   -0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6906    1.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031   -0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821   -2.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261   -3.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051    2.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9761    2.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670   -3.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8110   -4.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315   -4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051    3.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9761    3.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6906    3.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  2 13  1  0
  3 15  1  0
  3 16  1  0
  4 12  2  0
  5 14  2  0
  6 10  1  0
  6 18  1  0
  6 19  1  0
  7 16  2  0
  7 17  1  0
  8 16  1  0
  8 20  1  0
  8 21  1  0
  9 11  2  0
  9 12  1  0
  9 15  1  0
 10 13  2  0
 10 14  1  0
 11 14  1  0
 12 13  1  0
 15 17  2  0
 18 22  1  0
 19 23  1  0
 20 25  1  0
 21 26  1  0
 22 24  1  0
 23 24  1  0
 25 27  1  0
 26 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1464853

   2,5-Dichloro-3-piperidin-1-yl-6-(2-piperidin-1-yl-1,3-thiazol-5-yl)cyclohexa-2,5-diene-1,4-dione

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: 426.37

Molecular Weight (Monoisotopic): 425.0732

AlogP: 4.17

#Rotatable Bonds: 3

Polar Surface Area: 53.51

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.26

CX LogP: 4.41

CX LogD: 4.41

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.68

Np Likeness Score: -0.75

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays