3-(1,3-Dihydro-1-hydroxy-2,1-benzoxaborol-7-yl)-N-ethylpropanamide

ID: ALA4534779

PubChem CID: 67355557

Max Phase: Preclinical

Molecular Formula: C12H16BNO3

Molecular Weight: 233.08

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CCNC(=O)CCc1cccc2c1B(O)OC2

Standard InChI:  InChI=1S/C12H16BNO3/c1-2-14-11(15)7-6-9-4-3-5-10-8-17-13(16)12(9)10/h3-5,16H,2,6-8H2,1H3,(H,14,15)

Standard InChI Key:  RQPPFTWGWWNIIX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    8.0178   -4.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0166   -4.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247   -5.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7229   -3.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4315   -4.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4363   -4.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2163   -5.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6937   -4.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2086   -3.8084    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   10.4566   -3.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7205   -2.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0115   -2.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0091   -1.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3002   -1.2132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7156   -1.2090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5937   -1.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8848   -1.2174    0.0000 C   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
  9 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 16 17  1  0
M  END

Associated Targets(Human)

SK-OV-3 (52876 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDA-MB-231 (73002 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HCT-116 (91556 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
WI-38 (2654 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 233.08Molecular Weight (Monoisotopic): 233.1223AlogP: #Rotatable Bonds:
Polar Surface Area: Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: CX LogD:
Aromatic Rings: Heavy Atoms: QED Weighted: Np Likeness Score:

References

1. Zhang J, Zhang J, Hao G, Xin W, Yang F, Zhu M, Zhou H..  (2019)  Design, Synthesis, and Structure-Activity Relationship of 7-Propanamide Benzoxaboroles as Potent Anticancer Agents.,  62  (14): [PMID:31264855] [10.1021/acs.jmedchem.9b00736]

Source