[(1R)-1-((2'S)-(3'-Mercapto-2'-methylpropanamido))-3-methylbutyl]boronic Acid

ID: ALA4469059

PubChem CID: 155533700

Max Phase: Preclinical

Molecular Formula: C9H20BNO3S

Molecular Weight: 233.14

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](C)CS)B(O)O

Standard InChI:  InChI=1S/C9H20BNO3S/c1-6(2)4-8(10(13)14)11-9(12)7(3)5-15/h6-8,13-15H,4-5H2,1-3H3,(H,11,12)/t7-,8+/m1/s1

Standard InChI Key:  SITGXABKUNMKGV-SFYZADRCSA-N

Molfile:  

 
     RDKit          2D

 15 14  0  0  0  0  0  0  0  0999 V2000
   32.6479  -12.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3556  -12.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0674  -12.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.7793  -12.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4911  -12.6500    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   36.2029  -12.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.4911  -13.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.7793  -11.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3556  -11.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9412  -12.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2325  -12.6464    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   32.6458  -13.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4870  -11.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1947  -11.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4870  -10.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  5  7  1  0
  4  8  1  0
  2  9  2  0
  1 10  1  0
 10 11  1  0
  1 12  1  6
  8 13  1  0
 13 14  1  0
 13 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4469059

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 233.14

Molecular Weight (Monoisotopic): 233.1257

AlogP: ┄

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HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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CX LogD: ┄

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QED Weighted: ┄

Np Likeness Score: ┄

References

1. Wang YL, Liu S, Yu ZJ, Lei Y, Huang MY, Yan YH, Ma Q, Zheng Y, Deng H, Sun Y, Wu C, Yu Y, Chen Q, Wang Z, Wu Y, Li GB..  (2019)  Structure-Based Development of (1-(3'-Mercaptopropanamido)methyl)boronic Acid Derived Broad-Spectrum, Dual-Action Inhibitors of Metallo- and Serine-β-lactamases.,  62  (15): [PMID:31269398] [10.1021/acs.jmedchem.9b00735]

Source

Source(1):

• Scientific Literature