SID17403185

ID: ALA3212319

PubChem CID: 5511755

Max Phase: Preclinical

Molecular Formula: C19H19N3O4S

Molecular Weight: 385.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1OCC(=O)N/N=C1/SCC(=O)N1Cc1ccccc1

Standard InChI:  InChI=1S/C19H19N3O4S/c1-25-15-9-5-6-10-16(15)26-12-17(23)20-21-19-22(18(24)13-27-19)11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,20,23)/b21-19+

Standard InChI Key:  HRUGVYNTOPNIGL-XUTLUUPISA-N

Molfile:  

     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -4.0486   -9.7291    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4600   -8.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -3.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688   -5.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2635   -7.6280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6109   -7.4996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078   -5.9988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9117   -8.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2665   -8.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5616   -6.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5157  -10.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4377   -5.1651    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
   -1.3070   -5.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7340   -3.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0160   -5.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -3.7494    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
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6088   -2.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8908   -4.6517    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
   -2.1872   -3.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  1 12  1  0
  2 10  2  0
  3 14  1  0
  3 19  1  0
  4 15  1  0
  4 27  1  0
  5 16  2  0
  6  9  1  0
  6 10  1  0
  6 11  1  0
  7  8  1  0
  7  9  2  0
  8 16  1  0
 10 12  1  0
 11 13  1  0
 13 17  2  0
 13 18  1  0
 14 15  1  0
 14 20  2  0
 15 21  2  0
 16 19  1  0
 17 23  1  0
 18 24  2  0
 20 22  1  0
 21 25  1  0
 22 25  2  0
 23 26  2  0
 24 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3212319

   (2-Methoxy-phenoxy)-acetic acid (3-benzyl-4-oxo-thiazolidin-2-ylidene)-hydrazide

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: 385.45

Molecular Weight (Monoisotopic): 385.1096

AlogP: 2.24

#Rotatable Bonds: 7

Polar Surface Area: 80.23

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.67

CX Basic pKa: ┄

CX LogP: 2.45

CX LogD: 2.45

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.74

Np Likeness Score: -1.45

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays