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Compound Detail

CHEMBL4078911

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C[C@H](CCC(=O)NCCNC(=O)OCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4078911
Phase Preclinical
Structure Type MOL
InChI Key MLMLPKZLELHFBK-WJIGAAKZSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

568.8
MW (Da)
5.44
ALogP
5
HBA
4
HBD
107.9
PSA (Ų)
0.30
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H52N2O5
MW 568.80
Aromatic Rings 1
Heavy Atoms 41
NP-Likeness 1.26

Literature References

PubMed DOI Target Context # Activities
28165241 10.1021/acs.jmedchem.6b01743 Autotaxin 1

Data from ChEMBL 36 via Core Engine