N,N'-(ethane-1,2-diyl)bis(7-((4-nitrobenzyl)oxy)-2-oxo-2H-chromene-3-carboxamide)

ID: ALA4799604

PubChem CID: 162677424

Max Phase: Preclinical

Molecular Formula: C36H26N4O12

Molecular Weight: 706.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCCNC(=O)c1cc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2oc1=O)c1cc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2oc1=O

Standard InChI:  InChI=1S/C36H26N4O12/c41-33(29-15-23-5-11-27(17-31(23)51-35(29)43)49-19-21-1-7-25(8-2-21)39(45)46)37-13-14-38-34(42)30-16-24-6-12-28(18-32(24)52-36(30)44)50-20-22-3-9-26(10-4-22)40(47)48/h1-12,15-18H,13-14,19-20H2,(H,37,41)(H,38,42)

Standard InChI Key:  NZAHMUUQVUHWES-UHFFFAOYSA-N

Molfile:  

 
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M  CHG  4  23   1  25  -1  50   1  52  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4799604

   ---

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: 706.62

Molecular Weight (Monoisotopic): 706.1547

AlogP: 5.03

#Rotatable Bonds: 13

Polar Surface Area: 223.36

Molecular Species: NEUTRAL

HBA: 12

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.91

CX Basic pKa: ┄

CX LogP: 4.42

CX LogD: 4.42

Aromatic Rings: 6

Heavy Atoms: 52

QED Weighted: 0.07

Np Likeness Score: -0.55

References

1. Ji H,Tan Y,Gan N,Zhang J,Li S,Zheng X,Wang Z,Yi W.  (2021)  Synthesis and anticancer activity of new coumarin-3-carboxylic acid derivatives as potential lactatetransportinhibitors.,  29  [PMID:33221062] [10.1016/j.bmc.2020.115870]

Source

Source(1):

• Scientific Literature