8-Selena-1,6a,13-triaza-indeno [2,1-b]phenanthren-7-one

ID: ALA1812640

PubChem CID: 53377031

Max Phase: Preclinical

Molecular Formula: C17H9N3OSe

Molecular Weight: 350.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c2[se]c3ccccc3c2nc2c3ncccc3ccn12

Standard InChI:  InChI=1S/C17H9N3OSe/c21-17-15-14(11-5-1-2-6-12(11)22-15)19-16-13-10(4-3-8-18-13)7-9-20(16)17/h1-9H

Standard InChI Key:  UZQMXACIVXPOEJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 26  0  0  0  0  0  0  0  0999 V2000
    0.1411   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5734   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5734    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1411    0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556   -0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580   -0.8737    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   -1.8429   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6634   -0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990    0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5140    1.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580    0.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1411   -1.8563    0.0000 O   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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  1 14  1  0
  5 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 16 21  2  0
  2 15  1  0
  3 21  1  0
  1 22  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1812640

   10-Selena-2,13,20-triazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,14,16(21),17,19-nonaen-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: 350.24

Molecular Weight (Monoisotopic): 350.9911

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