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Compound Detail

CHEMBL3608753

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O=C1COc2ccc(CNC3CCN(CCn4c(=O)ccc5ncc(OCc6ccccn6)cc54)CC3)nc2N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3608753
Phase Preclinical
Structure Type MOL
InChI Key MNWIDQPCFXVVRZ-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

541.6
MW (Da)
2.35
ALogP
10
HBA
2
HBD
123.5
PSA (Ų)
0.33
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H31N7O4
MW 541.61
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.41

Literature References

PubMed DOI Target Context # Activities
26191359 10.1021/ml500531p Mycobacterium tuberculosis 1
26191359 10.1021/ml500531p Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine