SID99358433

ID: ALA2138807

Cas Number: 90379-42-3

PubChem CID: 303926

Max Phase: Preclinical

Molecular Formula: C12H22N2O3S2

Molecular Weight: 306.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)C2CCC(CN=C(N)CSS(=O)(=O)O)C1C2

Standard InChI:  InChI=1S/C12H22N2O3S2/c1-12(2)9-4-3-8(10(12)5-9)6-14-11(13)7-18-19(15,16)17/h8-10H,3-7H2,1-2H3,(H2,13,14)(H,15,16,17)

Standard InChI Key:  VOOABHIKMGRJFC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.0066   -5.3748    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1534   -4.8790    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049   -6.1639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890   -5.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909   -4.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045   -2.4096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6180   -3.7892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3090   -0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4537   -0.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441   -0.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638   -0.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1943    1.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513   -1.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3023   -3.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1556   -3.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  2  0
  1  5  1  0
  2 19  1  0
  6 17  1  0
  6 18  2  3
  7 18  1  0
  8  9  1  0
  8 10  1  0
  8 15  1  0
  8 16  1  0
  9 11  1  0
  9 12  1  0
 10 12  1  0
 10 13  1  0
 11 14  1  0
 11 17  1  0
 13 14  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2138807

   S-(2-(((6,6-Dimethylbicyclo(3.1.1)hept-2-yl)methyl)amino)-2-iminoethyl) hydrogen thiosulfate

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: 306.45

Molecular Weight (Monoisotopic): 306.1072

AlogP: 1.95

#Rotatable Bonds: 5

Polar Surface Area: 92.75

Molecular Species: ZWITTERION

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -1.69

CX Basic pKa: 9.97

CX LogP: 0.92

CX LogD: 0.92

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.35

Np Likeness Score: 1.19

References

1. PubChem BioAssay data set, 

2. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of NIH NCI Diversity Set V,  [10.6019/CHEMBL4296182]

Source

Source(2):

• PubChem BioAssays
• CO-ADD antimicrobial screening data