((piperazine-1-carbonothioyl)thio)methyl 4-methylpiperazine-1-carbodithioate

ID: ALA5291428

Max Phase: Preclinical

Molecular Formula: C12H22N4S4

Molecular Weight: 350.60

Names and Identifiers

Canonical SMILES:  CN1CCN(C(=S)SCSC(=S)N2CCNCC2)CC1

Standard InChI:  InChI=1S/C12H22N4S4/c1-14-6-8-16(9-7-14)12(18)20-10-19-11(17)15-4-2-13-3-5-15/h13H,2-10H2,1H3

Standard InChI Key:  PNBFXAVRUODYQC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -1.7861    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.2376    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9297   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  2  0
  4  2  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
 10  1  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
  1 14  1  0
 15  9  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
  9 19  1  0
 12 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5291428

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 350.60

Molecular Weight (Monoisotopic): 350.0727

AlogP: 1.13

#Rotatable Bonds: 2

Polar Surface Area: 21.75

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.86

CX LogP: 2.04

CX LogD: 1.40

Aromatic Rings: ┄

Heavy Atoms: 20

QED Weighted: 0.58

Np Likeness Score: -0.91

References

1. Zhao JY, Feng KR, Wang F, Zhang JW, Cheng JF, Lin GQ, Gao D, Tian P..  (2021)  A retrospective overview of PHGDH and its inhibitors for regulating cancer metabolism.,  217  [PMID:33756126] [10.1016/j.ejmech.2021.113379]

Source

Source(1):

• Scientific Literature