SID134225031

ID: ALA1998026

PubChem CID: 3791782

Max Phase: Preclinical

Molecular Formula: C14H16N4S2

Molecular Weight: 304.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1nc2sc3c(c2c2nnc(SC)n12)CCCC3

Standard InChI:  InChI=1S/C14H16N4S2/c1-3-10-15-13-11(8-6-4-5-7-9(8)20-13)12-16-17-14(19-2)18(10)12/h3-7H2,1-2H3

Standard InChI Key:  XKMIAULRPGOGHA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -1.2198   -0.9997    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    0.0156    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1071   -0.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497   -1.3354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    1.0834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388    1.0708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116   -0.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471    0.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103   -0.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601    0.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084   -1.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214   -0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818    0.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3031    1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257   -0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684   -1.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    1.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6686    0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5697   -2.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1839    0.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  1 12  1  0
  2 13  1  0
  2 20  1  0
  3  8  1  0
  3 11  1  0
  3 13  1  0
  4  9  1  0
  4 11  2  0
  5  6  1  0
  5  8  2  0
  6 13  2  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
 10 12  2  0
 10 14  1  0
 11 16  1  0
 12 15  1  0
 14 17  1  0
 15 18  1  0
 16 19  1  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1998026

   7-Ethyl-5-methylsulfanyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

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: 304.44

Molecular Weight (Monoisotopic): 304.0816

AlogP: 3.50

#Rotatable Bonds: 2

Polar Surface Area: 43.08

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.59

CX LogP: 3.56

CX LogD: 3.56

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.68

Np Likeness Score: -2.80

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays