SID4244002

ID: ALA1602312

PubChem CID: 3238662

Max Phase: Preclinical

Molecular Formula: C22H31N3O3S

Molecular Weight: 417.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1CCN(C(c2cccs2)C(C)NC(=O)c2cccc(OC)c2OC)CC1

Standard InChI:  InChI=1S/C22H31N3O3S/c1-5-24-11-13-25(14-12-24)20(19-10-7-15-29-19)16(2)23-22(26)17-8-6-9-18(27-3)21(17)28-4/h6-10,15-16,20H,5,11-14H2,1-4H3,(H,23,26)

Standard InChI Key:  JGRZWCOBOHKORQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
   -3.6133   -1.9829    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265    0.5645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025    0.5645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0554   -0.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6604   -0.2605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5169   -0.6730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0893    0.5645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459   -0.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314   -0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459   -1.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880   -0.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265   -0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025   -0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3409   -0.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3748   -0.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6604    0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880   -1.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784   -1.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3409   -1.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265   -1.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0893   -0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3748    0.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314    0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3584   -2.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334   -2.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8038    0.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3409    0.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699   -0.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5182    0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  1 24  1  0
  2 12  1  0
  2 27  1  0
  3 13  2  0
  4 14  1  0
  4 28  1  0
  5  8  1  0
  5 15  1  0
  5 16  1  0
  6  9  1  0
  6 13  1  0
  7 21  1  0
  7 22  1  0
  7 26  1  0
  8  9  1  0
  8 10  1  0
  9 23  1  0
 10 18  2  0
 11 12  1  0
 11 13  1  0
 11 17  2  0
 12 14  2  0
 14 19  1  0
 15 21  1  0
 16 22  1  0
 17 20  1  0
 18 25  1  0
 19 20  2  0
 24 25  2  0
 26 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1602312

   N-[2-(4-ethylpiperazin-1-yl)-1-methyl-2-thien-2-ylethyl]-2,3-dimethoxybenzamide

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: 417.58

Molecular Weight (Monoisotopic): 417.2086

AlogP: 3.26

#Rotatable Bonds: 8

Polar Surface Area: 54.04

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.91

CX Basic pKa: 7.42

CX LogP: 3.07

CX LogD: 2.76

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.71

Np Likeness Score: -1.54

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays