SID49725002

ID: ALA1517470

PubChem CID: 24792258

Max Phase: Preclinical

Molecular Formula: C21H13N2NaO6S

Molecular Weight: 422.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1c(S(=O)(=O)[O-])cc(NC(=O)c2ccccc2)c2c1C(=O)c1ccccc1C2=O.[Na+]

Standard InChI:  InChI=1S/C21H14N2O6S.Na/c22-18-15(30(27,28)29)10-14(23-21(26)11-6-2-1-3-7-11)16-17(18)20(25)13-9-5-4-8-12(13)19(16)24;/h1-10H,22H2,(H,23,26)(H,27,28,29);/q;+1/p-1

Standard InChI Key:  SDWAITUIRFGLGJ-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
    4.7161    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    1.7624    1.5675    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0955    2.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0955   -0.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4768    1.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    0.8530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499    2.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624   -0.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334   -0.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334    2.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334    1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0955    1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0955   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8100    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8100    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5245    1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5245   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624   -2.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334   -2.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624   -3.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334   -3.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -3.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0
  2  6  2  0
  2  7  2  0
  2 17  1  0
  3 14  2  0
  4 15  2  0
  8 23  2  0
  9 16  1  0
  9 23  1  0
 10 13  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 12 15  1  0
 12 16  1  0
 13 17  2  0
 14 18  1  0
 15 19  1  0
 16 20  2  0
 17 20  1  0
 18 19  1  0
 18 21  2  0
 19 22  2  0
 21 24  1  0
 22 25  1  0
 23 26  1  0
 24 25  2  0
 26 27  2  0
 26 28  1  0
 27 29  1  0
 28 30  2  0
 29 31  2  0
 30 31  1  0
M  CHG  2   1   1   5  -1
M  END

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: 422.42

Molecular Weight (Monoisotopic): 422.0573

AlogP: 2.54

#Rotatable Bonds: 3

Polar Surface Area: 143.63

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -2.34

CX Basic pKa: ┄

CX LogP: 1.60

CX LogD: 1.29

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.34

Np Likeness Score: -0.38

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays