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

ID: ALA4763373

PubChem CID: 149290170

Max Phase: Preclinical

Molecular Formula: C23H16N2O

Molecular Weight: 336.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1C=C(c2ccc3ccccc3c2)N2C=CC=CC12c1ccccn1

Standard InChI:  InChI=1S/C23H16N2O/c26-22-16-20(19-11-10-17-7-1-2-8-18(17)15-19)25-14-6-4-12-23(22,25)21-9-3-5-13-24-21/h1-16H

Standard InChI Key:  XURKKQQRLFKECN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   19.6154  -15.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3294  -16.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.0423  -15.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0472  -15.8449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8303  -14.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0805  -13.9682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0373  -14.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3237  -13.7861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   22.9016  -17.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1632  -17.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6137  -18.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8748  -19.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6849  -19.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2335  -18.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9696  -17.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4763373

   ---

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: 336.39

Molecular Weight (Monoisotopic): 336.1263

AlogP: 4.44

#Rotatable Bonds: 2

Polar Surface Area: 33.20

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.34

CX LogP: 4.42

CX LogD: 4.42

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.69

Np Likeness Score: -0.01

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