SID514599

ID: ALA3856110

PubChem CID: 134129869

Max Phase: Preclinical

Molecular Formula: C15H17N3O3S

Molecular Weight: 319.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)S(N)(c2ccc(C)cc2)[N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C15H17N3O3S/c1-11-3-7-13(8-4-11)17-15(19)22(16,18(20)21)14-9-5-12(2)6-10-14/h3-10H,16H2,1-2H3,(H,17,19)

Standard InChI Key:  MZWARIFAVOTTRH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
    5.0173    1.3414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7317    2.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2548    0.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2548    2.0559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8423    1.3414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3028    2.5789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923    1.3414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173    0.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173    2.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7317    0.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3028    0.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3028    3.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7317   -0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3028   -0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173   -1.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5883    3.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173    3.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3028    5.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5883    4.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173    4.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173   -1.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3028    5.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2  9  2  0
  3  5  1  0
  4  5  2  0
  6  9  1  0
  6 12  1  0
  8 10  2  0
  8 11  1  0
 10 13  1  0
 11 14  2  0
 12 16  2  0
 12 17  1  0
 13 15  2  0
 14 15  1  0
 15 21  1  0
 16 19  1  0
 17 20  2  0
 18 19  2  0
 18 20  1  0
 18 22  1  0
M  CHG  2   3  -1   5   1
M  END

Alternative Forms

1. Parent:

   

   ALA3856110

   ---

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: 319.39

Molecular Weight (Monoisotopic): 319.0991

AlogP: 3.76

#Rotatable Bonds: 3

Polar Surface Area: 98.26

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.32

CX Basic pKa: 3.65

CX LogP: 3.76

CX LogD: 3.76

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.66

Np Likeness Score: -1.09

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays