4,4'-(tellurophene-2,5-diyl)dibenzimidamide

ID: ALA4878211

PubChem CID: 164627770

Max Phase: Preclinical

Molecular Formula: C18H16N4Te

Molecular Weight: 415.95

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)[te]2)cc1

Standard InChI:  InChI=1S/C18H16N4Te/c19-17(20)13-5-1-11(2-6-13)15-9-10-16(23-15)12-3-7-14(8-4-12)18(21)22/h1-10H,(H3,19,20)(H3,21,22)

Standard InChI Key:  AGEGHRKLZZASRR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   15.5233  -10.5437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5233  -11.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2391  -11.7812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8116  -11.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8116  -12.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0958  -13.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0958  -11.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3799  -11.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3799  -12.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6682  -13.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5792  -13.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7732  -14.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3607  -13.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5384  -13.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578  -13.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2355  -13.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8979  -13.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0798  -12.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7819  -12.1787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5598  -13.5880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3868  -12.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2050  -12.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9137  -12.6811    0.0000 Te  0  0  0  0  0  2  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  4  7  2  0
  7  8  1  0
  8  9  2  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 17 21  1  0
 21 22  2  0
 14 22  1  0
 13 23  1  0
 10 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4878211

   ---

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: 415.95

Molecular Weight (Monoisotopic): 418.0437

AlogP: ┄

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Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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CX LogD: ┄

Aromatic Rings: ┄

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QED Weighted: ┄

Np Likeness Score: ┄

References

1. Depauw S, Lambert M, Jambon S, Paul A, Peixoto P, Nhili R, Marongiu L, Figeac M, Dassi C, Paul-Constant C, Billoré B, Kumar A, Farahat AA, Ismail MA, Mineva E, Sweat DP, Stephens CE, Boykin DW, Wilson WD, David-Cordonnier MH..  (2019)  Heterocyclic Diamidine DNA Ligands as HOXA9 Transcription Factor Inhibitors: Design, Molecular Evaluation, and Cellular Consequences in a HOXA9-Dependant Leukemia Cell Model.,  62  (3.0): [PMID:30645099] [10.1021/acs.jmedchem.8b01448]

Source

Source(1):

• Scientific Literature