Oxidized DMPS

ID: ALA2074703

PubChem CID: 70686855

Max Phase: Preclinical

Molecular Formula: C5H12O6S6

Molecular Weight: 360.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(O)CC(S)CSSCC(S)S(=O)(=O)O

Standard InChI:  InChI=1S/C5H12O6S6/c6-16(7,8)3-4(12)1-14-15-2-5(13)17(9,10)11/h4-5,12-13H,1-3H2,(H,6,7,8)(H,9,10,11)

Standard InChI Key:  DTOFWAYNEZSATC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 16  0  0  0  0  0  0  0  0999 V2000
   -7.3366   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3366   -1.1196    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5116   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9282    0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3366   -1.9446    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3366   -2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5116   -2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5116   -1.9446    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5116   -1.1196    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9282   -3.3530    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1314   -3.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5116   -3.9364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5157   -4.0675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1314    0.0752    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5480    0.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1314   -0.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4169   -0.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  2  0
  4 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2074703

   OXIDIZED DMPS

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 360.55

Molecular Weight (Monoisotopic): 359.8958

AlogP: 0.70

#Rotatable Bonds: 8

Polar Surface Area: 108.74

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -1.63

CX Basic pKa: ┄

CX LogP: 0.17

CX LogD: -4.59

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.22

Np Likeness Score: 0.15

References

1. Islinger F, Gekle M, Wright SH..  (2001)  Interaction of 2,3-dimercapto-1-propane sulfonate with the human organic anion transporter hOAT1.,  299  (1): [PMID:11602689]

Source

Source(1):

• TP-search Transporter Database