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Compound Detail

CHEMBL4173952

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CC1(C)CC[C@]2(C(=O)NCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4173952
Phase Preclinical
Structure Type MOL
InChI Key JEXKJPQBZMVIKG-WFIDQZKTSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

529.8
MW (Da)
5.32
ALogP
4
HBA
4
HBD
106.9
PSA (Ų)
0.37
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H51NO5
MW 529.76
Aromatic Rings 0
Heavy Atoms 38
NP-Likeness 2.57

Literature References

PubMed DOI Target Context # Activities
29131631 10.1021/acs.jnatprod.7b00578 A549 1
29131631 10.1021/acs.jnatprod.7b00578 MDA-MB-231 1
29131631 10.1021/acs.jnatprod.7b00578 KB 1
29131631 10.1021/acs.jnatprod.7b00578 Unchecked 1
29131631 10.1021/acs.jnatprod.7b00578 MCF7 1
29131631 10.1021/acs.jnatprod.7b00578 Erythrocyte 1

Data from ChEMBL 36 via Core Engine