7,7-Dimethyl-1-pentyl-6,7-dihydro-1H,5H-pyrido[1,2,3-de]quinoxaline-2,3-dione

ID: ALA5206294

PubChem CID: 168295374

Max Phase: Preclinical

Molecular Formula: C18H24N2O2

Molecular Weight: 300.40

Names and Identifiers

Canonical SMILES:  CCCCCn1c(=O)c(=O)n2c3c(cccc31)C(C)(C)CC2

Standard InChI:  InChI=1S/C18H24N2O2/c1-4-5-6-11-19-14-9-7-8-13-15(14)20(17(22)16(19)21)12-10-18(13,2)3/h7-9H,4-6,10-12H2,1-3H3

Standard InChI Key:  WJDFPZDLJBNHOV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.7145    0.9756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    1.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    0.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    0.1511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -0.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -1.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -1.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582   -1.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582   -0.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314   -2.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -2.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582    1.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    2.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    1.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582    1.3879    0.0000 C   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  1  0
 21 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5206294

   ---

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: 300.40

Molecular Weight (Monoisotopic): 300.1838

AlogP: 3.03

#Rotatable Bonds: 4

Polar Surface Area: 44.00

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.20

CX LogD: 3.20

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.64

Np Likeness Score: -0.20

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