3-[(1-Amino-ethyl)-hydroxy-phosphinoyl]-2-methyl-propionic acid hydrate

ID: ALA49180

Chembl Id: CHEMBL49180

Max Phase: Preclinical

Molecular Formula: C6H14NO4P

Molecular Weight: 195.16

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(CP(=O)(O)C(C)N)C(=O)O

Standard InChI:  InChI=1S/C6H14NO4P/c1-4(6(8)9)3-12(10,11)5(2)7/h4-5H,3,7H2,1-2H3,(H,8,9)(H,10,11)

Standard InChI Key:  XXVGIEKADYFHOF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA49180

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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: 195.16

Molecular Weight (Monoisotopic): 195.0660

AlogP: 0.28

#Rotatable Bonds: 4

Polar Surface Area: 100.62

Molecular Species: ZWITTERION

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -0.06

CX Basic pKa: 9.87

CX LogP: -2.03

CX LogD: -4.54

Aromatic Rings: ┄

Heavy Atoms: 12

QED Weighted: 0.56

Np Likeness Score: 0.60

References

1. Parsons WH, Patchett AA, Bull HG, Schoen WR, Taub D, Davidson J, Combs PL, Springer JP, Gadebusch H, Weissberger B..  (1988)  Phosphinic acid inhibitors of D-alanyl-D-alanine ligase.,  31  (9): [PMID:3137344] [10.1021/jm00117a017]

2. Yang KW, Golich FC, Sigdel TK, Crowder MW..  (2005)  Phosphinate, sulfonate, and sulfonamidate dipeptides as potential inhibitors of Escherichia coli aminopeptidase N.,  15  (23): [PMID:16168644] [10.1016/j.bmcl.2005.08.055]

Source

Source(1):

• Scientific Literature