SID3712259

ID: ALA1604701

PubChem CID: 2094369

Max Phase: Preclinical

Molecular Formula: C13H13N3O3S

Molecular Weight: 291.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cccc1C(=O)NC(=O)CSc1cccc[n+]1[O-]

Standard InChI:  InChI=1S/C13H13N3O3S/c1-15-7-4-5-10(15)13(18)14-11(17)9-20-12-6-2-3-8-16(12)19/h2-8H,9H2,1H3,(H,14,17,18)

Standard InChI Key:  JXBBHIXFJLRNOB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.4988   -0.0249    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567    0.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698    0.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277    0.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1574   -1.2579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698   -0.0249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422   -0.4374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0711   -0.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567   -0.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -0.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277   -0.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9643   -1.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132   -0.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3768   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6446   -0.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698   -1.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6446   -1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5443   -1.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  1 14  1  0
  2  9  2  0
  3  6  1  0
  4 12  2  0
  5  8  1  0
  5 13  1  0
  5 20  1  0
  6 10  1  0
  6 17  2  0
  7  9  1  0
  7 12  1  0
  8  9  1  0
  8 11  2  0
 10 16  2  0
 11 15  1  0
 12 14  1  0
 13 15  2  0
 16 18  1  0
 17 19  1  0
 18 19  2  0
M  CHG  2   3  -1   6   1
M  END

Alternative Forms

1. Parent:

   

   ALA1604701

   1-methyl-N-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]pyrrole-2-carboxamide

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: 291.33

Molecular Weight (Monoisotopic): 291.0678

AlogP: 0.71

#Rotatable Bonds: 4

Polar Surface Area: 78.04

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.54

CX Basic pKa: ┄

CX LogP: -1.12

CX LogD: -1.12

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.51

Np Likeness Score: -1.81

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays