phenylcarbamothioylsulfanyl N-phenylcarbamodithioate

ID: ALA5280698

Max Phase: Preclinical

Molecular Formula: C14H12N2S4

Molecular Weight: 336.53

Names and Identifiers

Canonical SMILES:  S=C(Nc1ccccc1)SSC(=S)Nc1ccccc1

Standard InChI:  InChI=1S/C14H12N2S4/c17-13(15-11-7-3-1-4-8-11)19-20-14(18)16-12-9-5-2-6-10-12/h1-10H,(H,15,17)(H,16,18)

Standard InChI Key:  ADUGQARJIGMYTO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -1.7860   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.0313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.0313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    2.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871    2.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988    2.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036    1.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -2.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871   -2.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988   -2.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5036   -1.4454    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
  6  8  2  0
  7  9  1  0
  1 10  1  0
 11  9  2  0
 12 11  1  0
 13 12  2  0
 14 13  1  0
 15 14  2  0
  9 15  1  0
 16 10  2  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
 10 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5280698

   ---

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: 336.53

Molecular Weight (Monoisotopic): 335.9883

AlogP: 5.16

#Rotatable Bonds: 2

Polar Surface Area: 24.06

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.36

CX Basic pKa: ┄

CX LogP: 6.32

CX LogD: 4.92

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.58

Np Likeness Score: -0.71

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