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

ID: ALA4760594

PubChem CID: 162658212

Max Phase: Preclinical

Molecular Formula: C36H26Br2N2O8

Molecular Weight: 774.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCCNC(=O)c1cc2ccc(OCc3cccc(Br)c3)cc2oc1=O)c1cc2ccc(OCc3cccc(Br)c3)cc2oc1=O

Standard InChI:  InChI=1S/C36H26Br2N2O8/c37-25-5-1-3-21(13-25)19-45-27-9-7-23-15-29(35(43)47-31(23)17-27)33(41)39-11-12-40-34(42)30-16-24-8-10-28(18-32(24)48-36(30)44)46-20-22-4-2-6-26(38)14-22/h1-10,13-18H,11-12,19-20H2,(H,39,41)(H,40,42)

Standard InChI Key:  OSPJANXZFDIWFE-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4760594

   ---

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: 774.42

Molecular Weight (Monoisotopic): 772.0056

AlogP: 6.74

#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: 13.93

CX Basic pKa: ┄

CX LogP: 6.07

CX LogD: 6.07

Aromatic Rings: 6

Heavy Atoms: 48

QED Weighted: 0.11

Np Likeness Score: -0.51

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