NA

ID: ALA4869675

PubChem CID: 164625190

Max Phase: Preclinical

Molecular Formula: C12H20N2O4S4

Molecular Weight: 384.57

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C12H20N2O4S4/c1-3-13(7-5-9(15)16)11(19)21-22-12(20)14(4-2)8-6-10(17)18/h3-8H2,1-2H3,(H,15,16)(H,17,18)

Standard InChI Key:  ZALFVKZEAUNGIY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 21  0  0  0  0  0  0  0  0999 V2000
   16.9629  -11.3210    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6706  -10.9124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.3825  -11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0943  -10.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3825  -12.1423    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.2511  -10.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5392  -11.3210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2511  -10.0911    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.8061  -11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0943  -10.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8061   -9.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5180  -10.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8274  -10.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5392  -12.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1156  -11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8274  -12.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8046   -8.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5116   -8.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0962   -8.4539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8289  -13.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1219  -13.7821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5374  -13.7795    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  1  0
 17 18  1  0
 17 19  2  0
 16 20  1  0
 20 21  1  0
 20 22  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4869675

   ---

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: 384.57

Molecular Weight (Monoisotopic): 384.0306

AlogP: 2.53

#Rotatable Bonds: 8

Polar Surface Area: 81.08

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.99

CX Basic pKa: ┄

CX LogP: 2.88

CX LogD: -3.06

Aromatic Rings: ┄

Heavy Atoms: 22

QED Weighted: 0.48

Np Likeness Score: -0.52

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