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

ID: ALA4792716

PubChem CID: 162670752

Max Phase: Preclinical

Molecular Formula: C36H28N2O8

Molecular Weight: 616.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCCNC(=O)c1cc2ccc(OCc3ccccc3)cc2oc1=O)c1cc2ccc(OCc3ccccc3)cc2oc1=O

Standard InChI:  InChI=1S/C36H28N2O8/c39-33(29-17-25-11-13-27(19-31(25)45-35(29)41)43-21-23-7-3-1-4-8-23)37-15-16-38-34(40)30-18-26-12-14-28(20-32(26)46-36(30)42)44-22-24-9-5-2-6-10-24/h1-14,17-20H,15-16,21-22H2,(H,37,39)(H,38,40)

Standard InChI Key:  LGJOLCSLFKZDOR-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4792716

   ---

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: 616.63

Molecular Weight (Monoisotopic): 616.1846

AlogP: 5.22

#Rotatable Bonds: 11

Polar Surface Area: 137.08

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.94

CX Basic pKa: ┄

CX LogP: 4.54

CX LogD: 4.54

Aromatic Rings: 6

Heavy Atoms: 46

QED Weighted: 0.15

Np Likeness Score: -0.40

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