1-Methyl-3-thia-9-selena-4,10a-diaza-cyclopenta[b]fluoren-10-one

ID: ALA1812641

PubChem CID: 53377032

Max Phase: Preclinical

Molecular Formula: C13H8N2OSSe

Molecular Weight: 319.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1csc2nc3c([se]c4ccccc43)c(=O)n12

Standard InChI:  InChI=1S/C13H8N2OSSe/c1-7-6-17-13-14-10-8-4-2-3-5-9(8)18-11(10)12(16)15(7)13/h2-6H,1H3

Standard InChI Key:  RHUAVCPRMARKNR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 21  0  0  0  0  0  0  0  0999 V2000
    0.5780   -0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1365   -0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1365    0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780    0.8963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -0.3412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9211   -0.5961    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   -1.4060    0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2265    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5620    0.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0771    1.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9211    0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780   -1.5787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771   -0.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620    0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771    0.7388    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320   -1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  1  6  1  0
  5  6  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
  2  7  1  0
  3 13  1  0
  1 14  2  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17  5  1  0
 15 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1812641

   12-Methyl-14-thia-8-selena-11,16-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaen-10-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 319.25

Molecular Weight (Monoisotopic): 319.9523

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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Np Likeness Score: ┄

References

1. Arsenyan P, Paegle E, Belyakov S, Shestakova I, Jaschenko E, Domracheva I, Popelis J..  (2011)  Synthesis, structure and cytotoxicity of 3-C, N, S, Se substituted benzo[b]selenophene derivatives.,  46  (8): [PMID:21621884] [10.1016/j.ejmech.2011.05.008]

Source

Source(1):

• Scientific Literature