O2-(2,4-Dinitro-5-{4-[2-cyano-3,12-dioxooleana-1,9(11)-dien-28-oyl]piperazin-1-yl}phenyl)-1-(N-methyl-ethanolamino)diazen-1-ium-1,2-diolate

ID: ALA4217453

PubChem CID: 145973099

Max Phase: Preclinical

Molecular Formula: C44H58N8O10

Molecular Weight: 858.99

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CN(CCO)/[N+]([O-])=N/Oc1cc(N2CCN(C(=O)[C@]34CCC(C)(C)C[C@H]3[C@H]3C(=O)C=C5[C@@]6(C)C=C(C#N)C(=O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]

Standard InChI: InChI=1S/C44H58N8O10/c1-39(2)11-13-44(38(56)49-17-15-48(16-18-49)29-22-33(62-46-52(61)47(8)19-20-53)31(51(59)60)21-30(29)50(57)58)14-12-43(7)36(28(44)25-39)32(54)23-35-41(5)24-27(26-45)37(55)40(3,4)34(41)9-10-42(35,43)6/h21-24,28,34,36,53H,9-20,25H2,1-8H3/b52-46-/t28-,34-,36-,41-,42+,43+,44-/m0/s1

Standard InChI Key: QNCBLYGSQDSLJH-YHOXYWLLSA-N

Molfile:

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M  END

Associated Targets(Human)

A549/TR (299 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

A549 (127892 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MRC5 (9203 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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: 858.99	Molecular Weight (Monoisotopic): 858.4276	AlogP: 6.47	#Rotatable Bonds: 9
Polar Surface Area: 238.89	Molecular Species: ACID	HBA: 13	HBD: 1
#RO5 Violations: 3	HBA (Lipinski): 18	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 2.99	CX Basic pKa: 1.19	CX LogP: 4.64	CX LogD: 5.69
Aromatic Rings: 1	Heavy Atoms: 62	QED Weighted: 0.12	Np Likeness Score: 0.68

O2-(2,4-Dinitro-5-{4-[2-cyano-3,12-dioxooleana-1,9(11)-dien-28-oyl]piperazin-1-yl}phenyl)-1-(N-methyl-ethanolamino)diazen-1-ium-1,2-diolate

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source