ID: ALA1627241

Max Phase: Preclinical

Molecular Formula: C3H10NO4PS

Molecular Weight: 187.16

Molecule Type: Small molecule

Representations

Synonyms (1): 2-(S-Methylsulfonimidoyl)Ethylphosphonic Acid
Synonyms from Alternative Forms(1):

Canonical SMILES:  C[S+](=N)([O-])CCP(=O)(O)O

Standard InChI:  InChI=1S/C3H10NO4PS/c1-10(4,8)3-2-9(5,6)7/h2-3H2,1H3,(H3-,4,5,6,7,8)

Standard InChI Key:  NORRSCFGQINTTB-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: 187.16

Molecular Weight (Monoisotopic): 187.0068

AlogP: -0.16

#Rotatable Bonds: 3

Polar Surface Area: 104.44

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.64

CX Basic pKa: 3.64

CX LogP: -3.73

CX LogD: -4.72

Aromatic Rings: 0

Heavy Atoms: 10

QED Weighted: 0.42

Np Likeness Score: 0.31

References

1. Homan KT, Balasubramaniam D, Zabell AP, Wiest O, Helquist P, Stauffacher CV..  (2010)  Identification of novel inhibitors for a low molecular weight protein tyrosine phosphatase via virtual screening.,  18  (14): [PMID:20538467] [10.1016/j.bmc.2010.04.050]

Source

Source(1):

• Scientific Literature