ID: ALA195976

Max Phase: Preclinical

Molecular Formula: C2H7N2O5P

Molecular Weight: 170.06

Molecule Type: Small molecule

Representations

Synonyms (1): Phosphoric Acid Mono-(N-Hydroxycarbamimidoylmethyl) Ester
Synonyms from Alternative Forms(1):

Canonical SMILES:  N/C(COP(=O)(O)O)=N/O

Standard InChI:  InChI=1S/C2H7N2O5P/c3-2(4-5)1-9-10(6,7)8/h5H,1H2,(H2,3,4)(H2,6,7,8)

Standard InChI Key:  RGTWPXHBFMRQRP-UHFFFAOYSA-N

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

Properties

Molecular Weight: 170.06

Molecular Weight (Monoisotopic): 170.0093

AlogP: -1.16

#Rotatable Bonds: 3

Polar Surface Area: 125.37

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.42

CX Basic pKa: 3.76

CX LogP: -2.37

CX LogD: -5.04

Aromatic Rings: 0

Heavy Atoms: 10

QED Weighted: 0.14

Np Likeness Score: 0.39

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