7,7-Dimethyl-1-(pyridin-2-ylmethyl)-6,7-dihydro-1H,5H-pyrido[1,2,3-de]quinoxaline-2,3-dione

ID: ALA5208145

PubChem CID: 168295737

Max Phase: Preclinical

Molecular Formula: C19H19N3O2

Molecular Weight: 321.38

Names and Identifiers

Canonical SMILES:  CC1(C)CCn2c(=O)c(=O)n(Cc3ccccn3)c3cccc1c32

Standard InChI:  InChI=1S/C19H19N3O2/c1-19(2)9-11-21-16-14(19)7-5-8-15(16)22(18(24)17(21)23)12-13-6-3-4-10-20-13/h3-8,10H,9,11-12H2,1-2H3

Standard InChI Key:  HSTORFHDBYJYGQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
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   -1.0718    1.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    0.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    0.1511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -1.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -1.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009   -1.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009   -0.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741   -2.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1986   -2.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009    1.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    2.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    1.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    0.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    0.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -0.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.1511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  1 10  1  0
  5 10  2  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
  4 13  1  0
 11 14  1  0
 11 15  1  0
  3 16  2  0
  2 17  2  0
  1 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 19 24  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5208145

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 321.38

Molecular Weight (Monoisotopic): 321.1477

AlogP: 2.29

#Rotatable Bonds: 2

Polar Surface Area: 56.89

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.12

CX LogP: 2.02

CX LogD: 2.02

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.68

Np Likeness Score: -0.81

References

1. Shingare RD, MacMillan JB, Reddy DS..  (2022)  Antibiotic natural product hunanamycin A: Lead identification towards anti-Salmonella agents.,  236  [PMID:35421661] [10.1016/j.ejmech.2022.114245]

Source

Source(1):

• Scientific Literature