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Compound Detail

CHEMBL4293649

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COc1ccc(/C=C/C(=O)OC[C@]23CCC(C)(C)C[C@@H]2C2=CC[C@@H]4[C@@]5(C)CCCNC(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4293649
Phase Preclinical
Structure Type MOL
InChI Key SRGWMRVAFHTSFU-CNAFTKFMSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

601.9
MW (Da)
9.40
ALogP
4
HBA
1
HBD
47.6
PSA (Ų)
0.21
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 C40H59NO3
MW 601.92
Aromatic Rings 1
Heavy Atoms 44
NP-Likeness 2.11

Literature References

PubMed DOI Target Context # Activities
29202408 10.1016/j.ejmech.2017.11.035 Mycobacterium tuberculosis 3

Data from ChEMBL 36 via Core Engine