4,4-Dimethoxy-5,6,5',6'-dimethylenedioxy-2-methoxycarbonyl-2'-{2-(4-{2-one-2-[1,1-dimethyl-3-(3-phenylsulfonyl-1,2,5-oxadiazole-2-oxide-4)-oxy]propoxy}ethyl)piperazin-1-yl}ethoxycarbonyl Biphenyl

ID: ALA4062778

PubChem CID: 137636439

Max Phase: Preclinical

Molecular Formula: C40H44N4O17S

Molecular Weight: 884.87

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)OCCN3CCN(CC(=O)OC(C)(C)CCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)CC3)cc(OC)c3c1OCO3)OCO2

Standard InChI: InChI=1S/C40H44N4O17S/c1-40(2,11-17-54-36-37(44(48)61-41-36)62(49,50)24-9-7-6-8-10-24)60-29(45)21-43-14-12-42(13-15-43)16-18-55-39(47)26-20-28(52-4)33-35(59-23-57-33)31(26)30-25(38(46)53-5)19-27(51-3)32-34(30)58-22-56-32/h6-10,19-20H,11-18,21-23H2,1-5H3

Standard InChI Key: GXKULJDGSVYSRO-UHFFFAOYSA-N

Molfile:

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M  CHG  2   9   1  17  -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: 884.87	Molecular Weight (Monoisotopic): 884.2422	AlogP: 2.63	#Rotatable Bonds: 17
Polar Surface Area: 237.10	Molecular Species: NEUTRAL	HBA: 20	HBD: ┄
#RO5 Violations: 2	HBA (Lipinski): 21	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: 6.53	CX LogP: 2.58	CX LogD: 2.52
Aromatic Rings: 4	Heavy Atoms: 62	QED Weighted: 0.08	Np Likeness Score: -0.36

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'-{2-(4-{2-one-2-[1,1-dimethyl-3-(3-phenylsulfonyl-1,2,5-oxadiazole-2-oxide-4)-oxy]propoxy}ethyl)piperazin-1-yl}ethoxycarbonyl Biphenyl

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source