4-((S)-2-(hydroxycarbamoyl)-2-aminoethyl)phenylboronic acid

ID: ALA219473

PubChem CID: 16094817

Max Phase: Preclinical

Molecular Formula: C9H13BN2O4

Molecular Weight: 224.03

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N[C@@H](Cc1ccc(B(O)O)cc1)C(=O)NO

Standard InChI:  InChI=1S/C9H13BN2O4/c11-8(9(13)12-16)5-6-1-3-7(4-2-6)10(14)15/h1-4,8,14-16H,5,11H2,(H,12,13)/t8-/m0/s1

Standard InChI Key:  LZINDUZMXORYST-QMMMGPOBSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -4.5272  -12.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6998  -12.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2819  -11.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6903  -10.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5208  -10.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9349  -11.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4570  -11.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497  -12.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247  -12.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673  -12.8381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174  -12.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8070  -11.4212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143  -10.7038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7599  -11.3901    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1695  -10.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1753  -12.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  1
  8  9  1  0
  4  5  1  0
  8 10  1  0
  2  3  1  0
  9 11  2  0
  5  6  2  0
  9 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
  6 14  1  0
  3  7  1  0
 14 15  1  0
  3  4  2  0
 14 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA219473

   4-((S)-2-(hydroxycarbamoyl)-2-aminoethyl)phenylboronic acid

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: 224.03

Molecular Weight (Monoisotopic): 224.0968

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References

1. Gu X, Wang Y, Kumar A, Ye G, Parang K, Sun G..  (2006)  Design and evaluation of hydroxamate derivatives as metal-mediated inhibitors of a protein tyrosine kinase.,  49  (25): [PMID:17149882] [10.1021/jm061058c]

Source

Source(1):

• Scientific Literature