12-Thia-6-selena-4b,11-diaza-indeno[1,2-b]fluoren-5-one

ID: ALA1812642

PubChem CID: 53361536

Max Phase: Preclinical

Molecular Formula: C16H8N2OSSe

Molecular Weight: 355.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c2[se]c3ccccc3c2nc2sc3ccccc3n12

Standard InChI:  InChI=1S/C16H8N2OSSe/c19-15-14-13(9-5-1-4-8-12(9)21-14)17-16-18(15)10-6-2-3-7-11(10)20-16/h1-8H

Standard InChI Key:  SJUQEYSQBNURPC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 25  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.3412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991   -0.5961    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   -1.9840    0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8045    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401    0.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6551    1.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991    0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -0.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840    0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    0.7388    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346   -1.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6551   -1.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -0.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8045   -0.0149    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
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1812642

   20-Thia-10-selena-2,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,14,16,18-octaen-12-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: 355.28

Molecular Weight (Monoisotopic): 355.9523

AlogP: ┄

#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. 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