3,8a-di(pyridin-2-yl)indolizin-1(8aH)-one

ID: ALA4764540

PubChem CID: 149164754

Max Phase: Preclinical

Molecular Formula: C18H13N3O

Molecular Weight: 287.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1C=C(c2ccccn2)N2C=CC=CC12c1ccccn1

Standard InChI:  InChI=1S/C18H13N3O/c22-17-13-15(14-7-1-4-10-19-14)21-12-6-3-9-18(17,21)16-8-2-5-11-20-16/h1-13H

Standard InChI Key:  WXWXZBZUSDQNOZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.6478   -3.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6466   -4.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605   -4.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587   -3.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0731   -3.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0779   -4.2632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8688   -4.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3527   -3.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8609   -3.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1108   -2.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0682   -2.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7819   -2.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7773   -1.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0603   -0.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3465   -1.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3547   -2.2052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280   -5.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5785   -5.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8371   -6.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6447   -6.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1932   -6.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9318   -5.4615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  9 10  2  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  7 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4764540

   ---

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: 287.32

Molecular Weight (Monoisotopic): 287.1059

AlogP: 2.68

#Rotatable Bonds: 2

Polar Surface Area: 46.09

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.82

CX LogP: 2.60

CX LogD: 2.60

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.85

Np Likeness Score: -0.09

References

1. Zhang JT,Wang LX,Yang FM,Yang L,Liu Y,Tang YL.  (2021)  Selective recognition of DNA parallel G-quadruplexes by 3,8a-disubstituted indolizinones.,  29  [PMID:33189508] [10.1016/j.bmc.2020.115848]

Source

Source(1):

• Scientific Literature