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Compound Detail

CHEMBL4278096

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C=C(C)[C@@H]1CC[C@]2(COC(=O)/C=C/c3ccc(OC)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCCNC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4278096
Phase Preclinical
Structure Type MOL
InChI Key IHSJPVQLUPEHQU-MNGZAUPXSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

601.9
MW (Da)
9.25
ALogP
4
HBA
1
HBD
47.6
PSA (Ų)
0.20
QED
2
Ro5 Violations
6
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 2.04

Activity Summary

IC50 1 meas.

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