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Compound Detail

CHEMBL4213644

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C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(C)[C@@]34CC[C@H]5C(C)(C)/C(=N/O)CC[C@]5(C)[C@]3(CC[C@]12C)O4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4213644
Phase Preclinical
Structure Type MOL
InChI Key PJEIETCQWXJNMU-NRMDTAESSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

473.7
MW (Da)
7.35
ALogP
4
HBA
2
HBD
65.3
PSA (Ų)
0.25
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H51NO3
MW 473.74
Aromatic Rings 0
Heavy Atoms 34
NP-Likeness 2.35

Literature References

PubMed DOI Target Context # Activities
30153006 10.1021/acs.jmedchem.8b00705 Alpha-crystallin A chain 10
30153006 10.1021/acs.jmedchem.8b00705 Alpha-crystallin B chain 9
30153006 10.1021/acs.jmedchem.8b00705 Beta-crystallin B2 6
30153006 10.1021/acs.jmedchem.8b00705 Gamma-crystallin C 6
30153006 10.1021/acs.jmedchem.8b00705 Gamma-crystallin D 6

Data from ChEMBL 36 via Core Engine