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Compound Detail

CHEMBL4457631

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CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)NC(C)c1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4457631
Phase Preclinical
Structure Type MOL
InChI Key RSXCZBFHXJGYEL-GZISPQFRSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

620.9
MW (Da)
6.85
ALogP
6
HBA
3
HBD
108.8
PSA (Ų)
0.17
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H56N2O5
MW 620.88
Aromatic Rings 1
Heavy Atoms 45
NP-Likeness 2.04

Literature References

PubMed DOI Target Context # Activities
31303994 10.1039/C9MD00161A Mycobacterium tuberculosis 2
31303994 10.1039/C9MD00161A CHO-K1 1

Data from ChEMBL 36 via Core Engine