(N-Phosphonomethyl-hydrazino)-acetic acid

ID: ALA95406

PubChem CID: 44329294

Max Phase: Preclinical

Molecular Formula: C3H9N2O5P

Molecular Weight: 184.09

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NN(CC(=O)O)CP(=O)(O)O

Standard InChI:  InChI=1S/C3H9N2O5P/c4-5(1-3(6)7)2-11(8,9)10/h1-2,4H2,(H,6,7)(H2,8,9,10)

Standard InChI Key:  UBZRQDJNYGEMTF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.8667   -4.9042    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792   -4.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2917   -4.9042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0125   -4.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7250   -4.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667   -4.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7250   -5.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417   -4.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667   -5.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2917   -5.7292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4417   -4.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  1  2  0
  7  5  2  0
  8  1  1  0
  9  1  1  0
 10  3  1  0
 11  5  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA95406

   (N-Phosphonomethyl-hydrazino)-acetic 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: 184.09

Molecular Weight (Monoisotopic): 184.0249

AlogP: -1.62

#Rotatable Bonds: 4

Polar Surface Area: 124.09

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.45

CX Basic pKa: 6.29

CX LogP: -3.59

CX LogD: -7.51

Aromatic Rings: ┄

Heavy Atoms: 11

QED Weighted: 0.23

Np Likeness Score: 0.02

References

1. Knowles WS, Anderson KS, Andrew SS, Phillion DP, Ream JE, Johnson KA, Sikorski JA.  (1993)  Synthesis & characterization of N-amino-glyphosate as a potent analog inhibitor of E. coli EPSP synthase.,  3  (12): [10.1016/S0960-894X(01)80780-0]

Source

Source(1):

• Scientific Literature