SID49680674

ID: ALA1604126

PubChem CID: 2541472

Max Phase: Preclinical

Molecular Formula: C13H10N2O5

Molecular Weight: 274.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(OCc1cccc([N+](=O)[O-])c1)c1cccnc1O

Standard InChI:  InChI=1S/C13H10N2O5/c16-12-11(5-2-6-14-12)13(17)20-8-9-3-1-4-10(7-9)15(18)19/h1-7H,8H2,(H,14,16)

Standard InChI Key:  LKCCCTMPQIKKKZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -1.4034   -2.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8324   -2.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5468   -3.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400    1.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889    1.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8324   -4.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255    0.9347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1179   -3.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1179   -2.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8324   -4.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889   -1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255    0.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4034   -4.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889   -0.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4034   -1.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255   -1.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -0.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4034   -4.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1179   -5.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  1 15  1  0
  2  9  2  0
  3 10  1  0
  4  7  1  0
  5  7  2  0
  6 10  2  0
  6 20  1  0
  7 12  1  0
  8  9  1  0
  8 10  1  0
  8 13  2  0
 11 14  1  0
 11 15  1  0
 11 16  2  0
 12 14  2  0
 12 17  1  0
 13 18  1  0
 16 19  1  0
 17 19  2  0
 18 20  2  0
M  CHG  2   4  -1   7   1
M  END

Alternative Forms

1. Parent:

   

   ALA1604126

   (3-nitrophenyl)methyl 2-oxo-1H-pyridine-3-carboxylate

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: 274.23

Molecular Weight (Monoisotopic): 274.0590

AlogP: 2.05

#Rotatable Bonds: 4

Polar Surface Area: 102.56

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.56

CX Basic pKa: 1.80

CX LogP: 3.36

CX LogD: 3.36

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.52

Np Likeness Score: -1.29

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays