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Compound Detail

CHEMBL2023711

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CC1(C)[C@@H](OC(=O)c2cc(=O)c3ccccc3o2)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(C(=O)OCC(N)=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2023711
Phase Preclinical
Structure Type MOL
InChI Key DCNAOYQNKUTHGG-GIAPQGJZSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

685.9
MW (Da)
8.15
ALogP
7
HBA
1
HBD
125.9
PSA (Ų)
0.25
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H55NO7
MW 685.90
Aromatic Rings 2
Heavy Atoms 50
NP-Likeness 1.91

Literature References

PubMed DOI Target Context # Activities
22520261 10.1016/j.bmcl.2012.03.081 Hepatitis B virus 3
22520261 10.1016/j.bmcl.2012.03.081 Unchecked 3
22520261 10.1016/j.bmcl.2012.03.081 ADMET 1

Data from ChEMBL 36 via Core Engine