SID24832627

ID: ALA3213990

PubChem CID: 6035804

Max Phase: Preclinical

Molecular Formula: C15H15N5OS

Molecular Weight: 313.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(N)=C(/C#N)C(=O)CSc1nnc(C)n1-c1ccccc1

Standard InChI:  InChI=1S/C15H15N5OS/c1-10(17)13(8-16)14(21)9-22-15-19-18-11(2)20(15)12-6-4-3-5-7-12/h3-7H,9,17H2,1-2H3/b13-10+

Standard InChI Key:  RLKQDSLNRVHSHR-JLHYYAGUSA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.6137   -3.9759    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3467   -6.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -3.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531   -1.9978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7541   -9.5664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279   -9.7056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -2.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -0.8815    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
    1.9143   -5.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917   -6.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922   -7.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1955    0.2934    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
    2.5151   -8.3904    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
   -0.0303   -8.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4143   -7.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  1 13  1  0
  2 14  2  0
  3  8  1  0
  3  9  1  0
  3 10  1  0
  4  5  1  0
  4  8  2  0
  5  9  2  0
  6 19  1  0
  7 21  3  0
  9 16  1  0
 10 11  2  0
 10 12  1  0
 11 17  1  0
 12 18  2  0
 13 14  1  0
 14 15  1  0
 15 19  2  0
 15 21  1  0
 17 20  2  0
 18 20  1  0
 19 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3213990

   (E)-3-amino-2-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-2-enenitrile

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: 313.39

Molecular Weight (Monoisotopic): 313.0997

AlogP: 1.99

#Rotatable Bonds: 5

Polar Surface Area: 97.59

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.89

CX LogP: 1.12

CX LogD: 1.12

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.51

Np Likeness Score: -2.31

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays