(+/-)-trans-1,2-bis(2-mercaptoacetamido)cyclohexane

ID: ALA3774966

Cas Number: 257641-01-3

PubChem CID: 10015594

Max Phase: Preclinical

Molecular Formula: C10H18N2O2S2

Molecular Weight: 262.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CS)N[C@@H]1CCCC[C@H]1NC(=O)CS

Standard InChI:  InChI=1S/C10H18N2O2S2/c13-9(5-15)11-7-3-1-2-4-8(7)12-10(14)6-16/h7-8,15-16H,1-6H2,(H,11,13)(H,12,14)/t7-,8-/m1/s1

Standard InChI Key:  XMKXCDBWFOFXJS-HTQZYQBOSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -1.4978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031   -3.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990   -0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969    0.4545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2387   -0.8918    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039   -3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3070   -5.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421   -3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471   -5.8487    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  6
  6  8  1  1
  7  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  1  0
  8 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3774966

   (+/-)-trans-1,2-Bis(2-mercaptoacetamido)cyclohexane

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: 262.40

Molecular Weight (Monoisotopic): 262.0810

AlogP: 0.39

#Rotatable Bonds: 4

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.15

CX Basic pKa: ┄

CX LogP: 0.08

CX LogD: 0.08

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.55

Np Likeness Score: -0.46

References

1. Browne EC, Parakh S, Duncan LF, Langford SJ, Atkin JD, Abbott BM..  (2016)  Efficacy of peptide nucleic acid and selected conjugates against specific cellular pathologies of amyotrophic lateral sclerosis.,  24  (7): [PMID:26935939] [10.1016/j.bmc.2016.02.022]

Source

Source(1):

• Scientific Literature