N-ethyl-1-hydroxybenzo[d][1,2,3]diazaborinine-2(1H)-carbothioamide

ID: ALA5183790

PubChem CID: 168281300

Max Phase: Preclinical

Molecular Formula: C10H12BN3OS

Molecular Weight: 233.10

Names and Identifiers

Canonical SMILES:  CCNC(=S)N1N=Cc2ccccc2B1O

Standard InChI:  InChI=1S/C10H12BN3OS/c1-2-12-10(16)14-11(15)9-6-4-3-5-8(9)7-13-14/h3-7,15H,2H2,1H3,(H,12,16)

Standard InChI Key:  FJLHYJCUAYWEHN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -0.3530    0.4125    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676   -0.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512   -1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587   -0.8245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587    0.0005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7832   -1.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026   -0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026   -0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883    0.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530    1.2407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734    1.2384    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881    0.0005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
  1  6  1  0
  3  7  1  0
  8  7  2  0
  8  9  1  0
  9 10  2  0
  2 10  1  0
  1 11  1  0
  6 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5183790

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 233.10

Molecular Weight (Monoisotopic): 233.0794

AlogP: ┄

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HBA: ┄

HBD: ┄

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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. Das BC, Adil Shareef M, Das S, Nandwana NK, Das Y, Saito M, Weiss LM..  (2022)  Boron-Containing heterocycles as promising pharmacological agents.,  63  [PMID:35453036] [10.1016/j.bmc.2022.116748]

Source

Source(1):

• Scientific Literature