2-[(1-Amino-ethyl)-hydroxy-phosphinoylmethyl]-butyric acid hydrate

ID: ALA297948

Chembl Id: CHEMBL297948

Max Phase: Preclinical

Molecular Formula: C7H16NO4P

Molecular Weight: 209.18

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C7H16NO4P/c1-3-6(7(9)10)4-13(11,12)5(2)8/h5-6H,3-4,8H2,1-2H3,(H,9,10)(H,11,12)

Standard InChI Key:  HGQOLUIDRQBGTL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA297948

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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: 209.18

Molecular Weight (Monoisotopic): 209.0817

AlogP: 0.67

#Rotatable Bonds: 5

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: -1.59

CX LogD: -4.05

Aromatic Rings: ┄

Heavy Atoms: 13

QED Weighted: 0.58

Np Likeness Score: 0.52

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]

Source

Source(1):

• Scientific Literature