4,4'-Dimethoxy-5,6,5',6'-dimethylenedioxy-2-methoxycarbonyl-2'-{{N-(2-one-2-{2-[(3-phenylsulfonyl-1,2,5-oxadiazole-2-oxide-4)-oxyethyl]oxy}ethoxy)ethyl}piperidyl-4}oxycarbonyl Biphenyl

ID: ALA4097213

PubChem CID: 137659666

Max Phase: Preclinical

Molecular Formula: C38H39N3O18S

Molecular Weight: 857.80

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)OC3CCN(CC(=O)OCCOCCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)CC3)cc(OC)c3c1OCO3)OCO2

Standard InChI: InChI=1S/C38H39N3O18S/c1-48-26-17-24(37(43)50-3)29(33-31(26)54-20-56-33)30-25(18-27(49-2)32-34(30)57-21-55-32)38(44)58-22-9-11-40(12-10-22)19-28(42)52-15-13-51-14-16-53-35-36(41(45)59-39-35)60(46,47)23-7-5-4-6-8-23/h4-8,17-18,22H,9-16,19-21H2,1-3H3

Standard InChI Key: GSNPRBQILHXXKQ-UHFFFAOYSA-N

Molfile:

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M  CHG  2  52   1  54  -1
M  END

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 857.80	Molecular Weight (Monoisotopic): 857.1949	AlogP: 2.33	#Rotatable Bonds: 17
Polar Surface Area: 243.09	Molecular Species: NEUTRAL	HBA: 20	HBD: ┄
#RO5 Violations: 2	HBA (Lipinski): 21	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: 6.25	CX LogP: 2.07	CX LogD: 2.04
Aromatic Rings: 4	Heavy Atoms: 60	QED Weighted: 0.06	Np Likeness Score: -0.46

References

1. Gu X, Huang Z, Ren Z, Tang X, Xue R, Luo X, Peng S, Peng H, Lu B, Tian J, Zhang Y.. (2017) Potent Inhibition of Nitric Oxide-Releasing Bifendate Derivatives against Drug-Resistant K562/A02 Cells in Vitro and in Vivo., 60 (3): [PMID:28068095] [10.1021/acs.jmedchem.6b01075]

4,4'-Dimethoxy-5,6,5',6'-dimethylenedioxy-2-methoxycarbonyl-2'-{{N-(2-one-2-{2-[(3-phenylsulfonyl-1,2,5-oxadiazole-2-oxide-4)-oxyethyl]oxy}ethoxy)ethyl}piperidyl-4}oxycarbonyl Biphenyl

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source