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Compound Detail

CHEMBL2402164

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CC(=O)O[C@@H]1C[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]43C)[C@@]12O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2402164
Phase Preclinical
Structure Type MOL
InChI Key NKANCEACKQLYCR-AHBNOPRMSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

444.6
MW (Da)
3.78
ALogP
6
HBA
2
HBD
97.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C26H36O6
MW 444.57
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness 2.80

Literature References

PubMed DOI Target Context # Activities
23799775 10.1021/jm400881m Molecular identity unknown 13
23799775 10.1021/jm400881m CNE2Z 3
23799775 10.1021/jm400881m H(+)/Cl(-) exchange transporter 3 2
23799775 10.1021/jm400881m HepG2 2
23799775 10.1021/jm400881m NON-PROTEIN TARGET 2
23799775 10.1021/jm400881m CCRF S-180 1
23799775 10.1021/jm400881m H22 1

Data from ChEMBL 36 via Core Engine