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

ID: ALA4072443

PubChem CID: 137639786

Max Phase: Preclinical

Molecular Formula: C37H39N5O16S

Molecular Weight: 841.80

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)OCCN3CCN(CC(=O)NCCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)CC3)cc(OC)c3c1OCO3)OCO2

Standard InChI: InChI=1S/C37H39N5O16S/c1-49-25-17-23(36(44)51-3)28(32-30(25)54-20-56-32)29-24(18-26(50-2)31-33(29)57-21-55-31)37(45)53-16-14-40-10-12-41(13-11-40)19-27(43)38-9-15-52-34-35(42(46)58-39-34)59(47,48)22-7-5-4-6-8-22/h4-8,17-18H,9-16,19-21H2,1-3H3,(H,38,43)

Standard InChI Key: YHVRBHMWEBMDOF-UHFFFAOYSA-N

Molfile:

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M  CHG  2   8   1  16  -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: 841.80	Molecular Weight (Monoisotopic): 841.2113	AlogP: 1.04	#Rotatable Bonds: 16
Polar Surface Area: 239.90	Molecular Species: NEUTRAL	HBA: 19	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 21	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: 6.30	CX LogP: 1.39	CX LogD: 1.35
Aromatic Rings: 4	Heavy Atoms: 59	QED Weighted: 0.09	Np Likeness Score: -0.69

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-[2-(3-phenylsulfonyl-1,2,5-oxadiazole-2-oxide-4)-oxyethyl]amin}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