ID: ALA5170709

PubChem CID: 168269850

Max Phase: Preclinical

Molecular Formula: C20H16N2O8

Molecular Weight: 412.35

Names and Identifiers

Canonical SMILES:  COc1cc(C2C3=C(COC3=O)Nc3cc4c(cc32)OCO4)c([N+](=O)[O-])cc1OC

Standard InChI:  InChI=1S/C20H16N2O8/c1-26-14-4-10(13(22(24)25)6-15(14)27-2)18-9-3-16-17(30-8-29-16)5-11(9)21-12-7-28-20(23)19(12)18/h3-6,18,21H,7-8H2,1-2H3

Standard InChI Key:  ZABWNNGCLQQWAY-UHFFFAOYSA-N

Molfile:  

 
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    0.6364    2.6808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0812   -0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0649   -1.4428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7794   -1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6353   -2.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500   -2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958    0.2034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  28   1  29  -1
M  END

Alternative Forms

1. Parent:

   

   ALA5170709

   ---

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: 412.35

Molecular Weight (Monoisotopic): 412.0907

AlogP: 2.71

#Rotatable Bonds: 4

Polar Surface Area: 118.39

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.81

CX Basic pKa: ┄

CX LogP: 1.97

CX LogD: 1.97

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.46

Np Likeness Score: -0.24

References

1. Silva JG, de Miranda AS, Ismail FMD, Barbosa LCA..  (2022)  Synthesis and medicinal chemistry of tetronamides: Promising agrochemicals and antitumoral compounds.,  67  [PMID:35598527] [10.1016/j.bmc.2022.116815]

Source

Source(1):

• Scientific Literature