Phosphoric acid monohydrazinocarbonylmethyl ester

ID: ALA195520

PubChem CID: 10442109

Max Phase: Preclinical

Molecular Formula: C2H7N2O5P

Molecular Weight: 170.06

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Phosphoric Acid Monohydrazinocarbonylmethyl Ester | CHEMBL195520|Phosphoric acid monohydrazinocarbonylmethyl ester|BDBM50167772|2-hydrazinyl-2-oxoethyl hydrogen phosphate

Canonical SMILES:  NNC(=O)COP(=O)(O)O

Standard InChI:  InChI=1S/C2H7N2O5P/c3-4-2(5)1-9-10(6,7)8/h1,3H2,(H,4,5)(H2,6,7,8)

Standard InChI Key:  OTQGCPIGFCJBDI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 10  9  0  0  0  0  0  0  0  0999 V2000
   12.0750   -2.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.7875   -0.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7875   -1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0750   -1.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0750   -3.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2500   -2.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5000   -0.3417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0667   -0.3417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9000   -2.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0667    0.4833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  5  1  1  0
  6  1  2  0
  7  2  2  0
  8  2  1  0
  9  1  1  0
 10  8  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA195520

   PHOSPHORIC ACID MONOHYDRAZINOCARBONYLMETHYL ESTER

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: 170.06

Molecular Weight (Monoisotopic): 170.0093

AlogP: -1.91

#Rotatable Bonds: 3

Polar Surface Area: 121.88

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.38

CX Basic pKa: 3.22

CX LogP: -3.43

CX LogD: -5.65

Aromatic Rings: ┄

Heavy Atoms: 10

QED Weighted: 0.17

Np Likeness Score: -0.16

References

1. Fonvielle M, Weber P, Dabkowska K, Therisod M..  (2004)  New highly selective inhibitors of class II fructose-1,6-bisphosphate aldolases.,  14  (11): [PMID:15125960] [10.1016/j.bmcl.2004.03.040]

2. 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]

3. Fonvielle M, Therisod H, Hemery M, Therisod M..  (2007)  New competitive inhibitors of cytosolic (NADH-dependent) rabbit muscle glycerophosphate dehydrogenase.,  17  (2): [PMID:17088060] [10.1016/j.bmcl.2006.10.030]

Source

Source(1):

• Scientific Literature