Compound Detail

CHEMBL1093609

LUPANE ANHYDRIDE

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C=C(C)[C@@H]1CC[C@]2(C(=O)OC(=O)[C@]34CC[C@@H](C(=C)C)[C@@H]3[C@H]3CC[C@@H]5[C@@]6(C)C=C(C#N)C(=O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1093609
Name	LUPANE ANHYDRIDE
Phase	Preclinical
Structure Type	MOL
InChI Key	UNAPIHBVKKAFNY-LDVOWSJKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

937.4

MW (Da)

13.85

ALogP

HBA

HBD

125.1

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C62H84N2O5
MW	937.36
Aromatic Rings	0
Heavy Atoms	69
NP-Likeness	1.27

Literature References

PubMed	DOI	Target Context	# Activities
20188548	10.1016/j.bmcl.2010.02.007	Heme oxygenase 1	1
20188548	10.1016/j.bmcl.2010.02.007	RAW264.7	1

Data from ChEMBL 36 via Core Engine