Diethyl (4,9-dioxo-2-(3,4,5-trimethoxyphenyl)-4,9-dihydrofuro[3,2-g]quinolin-3-yl)phosphonate

ID: ALA4878683

PubChem CID: 164628073

Max Phase: Preclinical

Molecular Formula: C24H24NO9P

Molecular Weight: 501.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOP(=O)(OCC)c1c(-c2cc(OC)c(OC)c(OC)c2)oc2c1C(=O)c1cccnc1C2=O

Standard InChI:  InChI=1S/C24H24NO9P/c1-6-32-35(28,33-7-2)24-17-19(26)14-9-8-10-25-18(14)20(27)23(17)34-21(24)13-11-15(29-3)22(31-5)16(12-13)30-4/h8-12H,6-7H2,1-5H3

Standard InChI Key:  BXDLGMIBUNDKCT-UHFFFAOYSA-N

Molfile:  

 
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   14.1146   -7.1388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5955   -8.7434    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:

   

   ALA4878683

   ---

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: 501.43

Molecular Weight (Monoisotopic): 501.1189

AlogP: 4.03

#Rotatable Bonds: 9

Polar Surface Area: 123.39

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.87

CX LogP: 1.74

CX LogD: 1.74

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.31

Np Likeness Score: 0.28

References

1. Modranka J, Drogosz-Stachowicz J, Pietrzak A, Janecka A, Janecki T..  (2021)  Synthesis and structure-activity relationship study of novel 3-diethoxyphosphorylfuroquinoline-4,9-diones with potent antitumor efficacy.,  219  [PMID:33852973] [10.1016/j.ejmech.2021.113429]

Source

Source(1):

• Scientific Literature