3-bromo-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide

ID: ALA4639023

PubChem CID: 156012991

Max Phase: Preclinical

Molecular Formula: C10H11BBrNO3

Molecular Weight: 283.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCBr)Nc1ccc2c(c1)B(O)OC2

Standard InChI:  InChI=1S/C10H11BBrNO3/c12-4-3-10(14)13-8-2-1-7-6-16-11(15)9(7)5-8/h1-2,5,15H,3-4,6H2,(H,13,14)

Standard InChI Key:  QCXSAXYGOXICER-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.9034   -4.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023   -5.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6103   -5.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6085   -3.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3172   -4.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3174   -5.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0961   -5.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5771   -4.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0957   -4.0479    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    6.1956   -3.8962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4880   -4.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802   -3.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4882   -5.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0726   -4.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3648   -3.8969    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.3479   -3.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 14 15  1  0
  9 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4639023

   ---

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: 283.92

Molecular Weight (Monoisotopic): 283.0015

AlogP: ┄

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#RO5 Violations (Lipinski): ┄

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References

1. Jonnalagadda SK, Wielenberg K, Ronayne CT, Jonnalagadda S, Kiprof P, Jonnalagadda SC, Mereddy VR..  (2020)  Synthesis and biological evaluation of arylphosphonium-benzoxaborole conjugates as novel anticancer agents.,  30  (14): [PMID:32527557] [10.1016/j.bmcl.2020.127259]

Source

Source(1):

• Scientific Literature