NA

ID: ALA4878814

PubChem CID: 164626070

Max Phase: Preclinical

Molecular Formula: C22H24N2O4S4

Molecular Weight: 508.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(Cc1ccc(C(=O)O)cc1)C(=S)SSC(=S)N(CC)Cc1ccc(C(=O)O)cc1

Standard InChI:  InChI=1S/C22H24N2O4S4/c1-3-23(13-15-5-9-17(10-6-15)19(25)26)21(29)31-32-22(30)24(4-2)14-16-7-11-18(12-8-16)20(27)28/h5-12H,3-4,13-14H2,1-2H3,(H,25,26)(H,27,28)

Standard InChI Key:  CZHUIHXXAJKBKY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 32 33  0  0  0  0  0  0  0  0999 V2000
    5.9824  -11.7493    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6933  -11.3389    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4083  -11.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1234  -11.3389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4083  -12.5743    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2674  -11.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523  -11.7493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2674  -10.5139    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8384  -11.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1234  -10.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8384  -10.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5534  -11.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8373  -11.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523  -12.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1222  -11.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8373  -12.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5584  -10.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2730  -10.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2719   -9.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5502   -8.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8386   -9.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1224  -12.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078  -12.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4089  -13.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305  -14.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8421  -13.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9815   -8.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6936   -9.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9788   -8.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6993  -14.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871  -13.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019  -15.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  1  6  1  0
  6  7  1  0
  6  8  2  0
  4  9  1  0
  4 10  1  0
 10 11  1  0
  9 12  1  0
  7 13  1  0
  7 14  1  0
 13 15  1  0
 14 16  1  0
 11 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 11  1  0
 16 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 16  1  0
 19 27  1  0
 27 28  1  0
 27 29  2  0
 24 30  1  0
 30 31  1  0
 30 32  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4878814

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 508.71

Molecular Weight (Monoisotopic): 508.0619

AlogP: 5.38

#Rotatable Bonds: 8

Polar Surface Area: 81.08

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.76

CX Basic pKa: ┄

CX LogP: 6.21

CX LogD: -0.03

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.36

Np Likeness Score: -0.57

References

1. Omran Z..  (2021)  Development of new disulfiram analogues as ALDH1a1-selective inhibitors.,  40  [PMID:33744437] [10.1016/j.bmcl.2021.127958]

Source

Source(1):

• Scientific Literature