SID14732486

ID: ALA1600188

PubChem CID: 2890212

Max Phase: Preclinical

Molecular Formula: C15H12N2O3S

Molecular Weight: 300.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)C1=C(O)C(=O)N(c2nccs2)C1c1ccccc1

Standard InChI:  InChI=1S/C15H12N2O3S/c1-9(18)11-12(10-5-3-2-4-6-10)17(14(20)13(11)19)15-16-7-8-21-15/h2-8,12,19H,1H3

Standard InChI Key:  YOIQSGQANBYHBW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.4630    0.9765    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565   -0.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1019   -2.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574   -3.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956   -0.3334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1281    0.9765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -1.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1281   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3831   -1.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956    0.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6930   -2.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192    0.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607   -1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    1.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3831    1.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5135   -2.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2038    0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453   -0.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169   -0.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  1 16  1  0
  2  9  2  0
  3 10  1  0
  4 13  2  0
  5  7  1  0
  5  9  1  0
  5 11  1  0
  6 11  2  0
  6 17  1  0
  7  8  1  0
  7 12  1  0
  8 10  2  0
  8 13  1  0
  9 10  1  0
 12 14  2  0
 12 15  1  0
 13 18  1  0
 14 19  1  0
 15 20  2  0
 16 17  2  0
 19 21  2  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1600188

   CID 2890212

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: 300.34

Molecular Weight (Monoisotopic): 300.0569

AlogP: 2.63

#Rotatable Bonds: 3

Polar Surface Area: 70.50

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.80

CX Basic pKa: ┄

CX LogP: 1.83

CX LogD: 1.68

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.95

Np Likeness Score: -1.47

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays