3-nitropropionate sodium

ID: ALA231421

PubChem CID: 44425362

Max Phase: Preclinical

Molecular Formula: C3H4NNaO4

Molecular Weight: 119.08

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 3-Nitropropionate Sodium | CHEMBL231421|sodium 3-nitropropionate|3-Nitropropionate Sodium

Canonical SMILES:  O=C([O-])CC[N+](=O)[O-].[Na+]

Standard InChI:  InChI=1S/C3H5NO4.Na/c5-3(6)1-2-4(7)8;/h1-2H2,(H,5,6);/q;+1/p-1

Standard InChI Key:  AJTVNZCDUFZLMD-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

  9  7  0  0  0  0  0  0  0  0999 V2000
    1.4841    0.7753    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   -1.0355    0.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478    0.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4642    0.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0355   -0.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3192    0.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1763    0.8084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1763    1.6334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8886    0.3980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  2  5  2  0
  2  6  1  0
  7  8  2  0
  7  9  1  0
  4  7  1  0
M  CHG  4   1   1   6  -1   7   1   9  -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: 119.08

Molecular Weight (Monoisotopic): 119.0219

AlogP: -0.26

#Rotatable Bonds: 3

Polar Surface Area: 80.44

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.67

CX Basic pKa: ┄

CX LogP: -0.26

CX LogD: -3.58

Aromatic Rings: ┄

Heavy Atoms: 8

QED Weighted: 0.41

Np Likeness Score: 0.54

References

1. Lee HS, Lee TH, Yang SH, Shin HJ, Shin J, Oh KB..  (2007)  Sesterterpene sulfates as isocitrate lyase inhibitors from tropical sponge Hippospongia sp.,  17  (9): [PMID:17317180] [10.1016/j.bmcl.2007.02.027]

Source

Source(1):

• Scientific Literature