SID4244398

ID: ALA1604232

PubChem CID: 135427719

Max Phase: Preclinical

Molecular Formula: C16H16N4O3S

Molecular Weight: 344.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)CSc1nc(O)c2cnn(-c3ccc(C)cc3)c2n1

Standard InChI:  InChI=1S/C16H16N4O3S/c1-3-23-13(21)9-24-16-18-14-12(15(22)19-16)8-17-20(14)11-6-4-10(2)5-7-11/h4-8H,3,9H2,1-2H3,(H,18,19,22)

Standard InChI Key:  RRJAVHGGPRSCMG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.9441    1.3697    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    3.8447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875    1.7822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730    0.5447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    1.5273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    1.3697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4689    2.1947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2296    2.6072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993    1.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993    2.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    3.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    2.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2296    1.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869    0.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459    0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3008   -0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7488   -0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586    1.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037   -1.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8020    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164    1.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0
  1 20  1  0
  2 11  1  0
  3 21  1  0
  3 23  1  0
  4 21  2  0
  5  7  1  0
  5  9  1  0
  5 12  1  0
  6  9  2  0
  6 14  1  0
  7 13  2  0
  8 11  1  0
  8 14  2  0
  9 10  1  0
 10 11  2  0
 10 13  1  0
 12 15  2  0
 12 16  1  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 18 19  1  0
 19 22  1  0
 20 21  1  0
 23 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604232

   ---

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: 344.40

Molecular Weight (Monoisotopic): 344.0943

AlogP: 2.48

#Rotatable Bonds: 5

Polar Surface Area: 90.13

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.80

CX Basic pKa: 0.22

CX LogP: 3.30

CX LogD: 3.30

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.43

Np Likeness Score: -2.14

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays