ID: ALA196442

Max Phase: Preclinical

Molecular Formula: C3H8NO5P

Molecular Weight: 169.07

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCP(=O)(O)O)NO

Standard InChI:  InChI=1S/C3H8NO5P/c5-3(4-6)1-2-10(7,8)9/h6H,1-2H2,(H,4,5)(H2,7,8,9)

Standard InChI Key:  NJYNBLZKSCNAIK-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: 169.07

Molecular Weight (Monoisotopic): 169.0140

AlogP: -0.94

#Rotatable Bonds: 3

Polar Surface Area: 106.86

Molecular Species: ACID

HBA: 3

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.80

CX Basic pKa:

CX LogP: -2.38

CX LogD: -4.76

Aromatic Rings: 0

Heavy Atoms: 10

QED Weighted: 0.25

Np Likeness Score: 0.33

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]

2. Gavalda S, Braga R, Dax C, Vigroux A, Blonski C..  (2005)  N-Sulfonyl hydroxamate derivatives as inhibitors of class II fructose-1,6-diphosphate aldolase.,  15  (24): [PMID:16236509] [10.1016/j.bmcl.2005.09.006]

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