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Compound Detail

CHEMBL398457

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CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)n1cc(CCCCCCCCCCCCCCCCCCCCCCCC)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL398457
Phase Preclinical
Structure Type MOL
InChI Key QEQVBLXAZIHOEC-LUCVGTIDSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

688.2
MW (Da)
13.57
ALogP
5
HBA
2
HBD
71.2
PSA (Ų)
0.05
QED
2
Ro5 Violations
39
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H85N3O2
MW 688.18
Aromatic Rings 1
Heavy Atoms 49
NP-Likeness 0.19

Literature References

PubMed DOI Target Context # Activities
17561396 10.1016/j.bmcl.2007.05.086 HCT-116 1
17561396 10.1016/j.bmcl.2007.05.086 NCI-H358 1
17561396 10.1016/j.bmcl.2007.05.086 K562 1

Data from ChEMBL 36 via Core Engine