[2-(N-Hydroxycarbamimidoyl)-ethyl]-phosphonic acid

ID: ALA196558

PubChem CID: 44402475

Max Phase: Preclinical

Molecular Formula: C3H9N2O4P

Molecular Weight: 168.09

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N/C(CCP(=O)(O)O)=N\O

Standard InChI:  InChI=1S/C3H9N2O4P/c4-3(5-6)1-2-10(7,8)9/h6H,1-2H2,(H2,4,5)(H2,7,8,9)

Standard InChI Key:  VBEDCDKQNZGBLL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.2458   -0.1250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333    1.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333    1.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0708   -0.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792    2.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4208   -0.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -0.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458    2.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792    3.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  6  1  0
  4  1  2  0
  5  2  2  0
  6  1  1  0
  7  1  1  0
  8  1  1  0
  9  2  1  0
 10  5  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA196558

   [2-(N-Hydroxycarbamimidoyl)-ethyl]-phosphonic acid

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: 168.09

Molecular Weight (Monoisotopic): 168.0300

AlogP: -0.70

#Rotatable Bonds: 3

Polar Surface Area: 116.14

Molecular Species: ACID

HBA: 3

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.61

CX Basic pKa: 5.84

CX LogP: -2.55

CX LogD: -4.01

Aromatic Rings: ┄

Heavy Atoms: 10

QED Weighted: 0.15

Np Likeness Score: 0.02

References

1. Fonvielle M, Mariano S, Therisod M..  (2005)  New inhibitors of rabbit muscle triose-phosphate isomerase.,  15  (11): [PMID:15911278] [10.1016/j.bmcl.2005.03.061]

Source

Source(1):

• Scientific Literature