NA

ID: ALA4871643

Cas Number: 3064-73-1

PubChem CID: 76470

Max Phase: Preclinical

Molecular Formula: C18H36N2S4

Molecular Weight: 408.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)CN(CC(C)C)C(=S)SSC(=S)N(CC(C)C)CC(C)C

Standard InChI:  InChI=1S/C18H36N2S4/c1-13(2)9-19(10-14(3)4)17(21)23-24-18(22)20(11-15(5)6)12-16(7)8/h13-16H,9-12H2,1-8H3

Standard InChI Key:  QOTYLQBPNZRMNL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 23  0  0  0  0  0  0  0  0999 V2000
   24.6850  -19.5300    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.3927  -19.1215    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.1045  -19.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8163  -19.1215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1045  -20.3514    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.9731  -19.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2613  -19.5300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9731  -18.3001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   27.5282  -19.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8163  -18.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5282  -17.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5494  -19.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2613  -20.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8376  -19.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1309  -19.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9690  -20.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9690  -21.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6767  -20.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8356  -20.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5302  -20.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2390  -20.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8235  -20.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2366  -18.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5267  -17.0702    0.0000 C   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
  7 12  1  0
  7 13  1  0
 12 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 14 19  1  0
  9 20  1  0
 20 21  1  0
 20 22  1  0
 11 23  1  0
 11 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4871643

   Thioperoxydicarbonic diamide ([(H2N)C(S)]2S2), tetrakis(2-methylpropyl)-

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: 408.77

Molecular Weight (Monoisotopic): 408.1761

AlogP: 6.17

#Rotatable Bonds: 8

Polar Surface Area: 6.48

Molecular Species: ┄

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.71

CX LogD: 7.71

Aromatic Rings: ┄

Heavy Atoms: 24

QED Weighted: 0.35

Np Likeness Score: -0.53

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