SID14735141

ID: ALA3199336

PubChem CID: 135419554

Max Phase: Preclinical

Molecular Formula: C15H14N2O2S

Molecular Weight: 286.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(O)c(/C=N/c2sc(C)c(C)c2C#N)c1

Standard InChI:  InChI=1S/C15H14N2O2S/c1-9-10(2)20-15(13(9)7-16)17-8-11-6-12(19-3)4-5-14(11)18/h4-6,8,18H,1-3H3/b17-8+

Standard InChI Key:  CIEPWXMKBGEIJV-CAOOACKPSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -5.2447   -3.1360    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951   -3.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0122   -7.0278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0312   -5.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4984   -5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2484   -4.2507    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
   -2.5972   -1.5031    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
   -2.9101   -6.2317    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
   -5.9865   -6.6460    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
   -7.4418   -4.1253    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
    2.5956   -2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  1  9  1  0
  2 15  1  0
  2 20  1  0
  3 12  1  0
  4  7  1  0
  4 11  2  0
  5 13  3  0
  6  7  2  0
  6  8  1  0
  6 13  1  0
  8  9  2  0
  8 16  1  0
  9 18  1  0
 10 11  1  0
 10 12  1  0
 10 14  2  0
 12 17  2  0
 14 15  1  0
 15 19  2  0
 17 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3199336

   ---

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: 286.36

Molecular Weight (Monoisotopic): 286.0776

AlogP: 3.70

#Rotatable Bonds: 3

Polar Surface Area: 65.61

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.40

CX Basic pKa: ┄

CX LogP: 4.35

CX LogD: 4.31

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.87

Np Likeness Score: -1.22

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays