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Compound Detail

CHEMBL544684

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CN1CCC[C@@]12CCCC[C@@H]2NC(=O)c1cccc(Br)c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL544684
Phase Preclinical
Structure Type MOL
InChI Key HYJVIUUQDUTPQD-KPVRICSOSA-N
Parent Compound CHEMBL1193302
Active Moiety CHEMBL1193302
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

351.3
MW (Da)
3.59
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.88
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H24BrClN2O
MW 387.75
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.24

Literature References

PubMed DOI Target Context # Activities
2542556 10.1021/jm00126a019 Mu-type opioid receptor 1
2542556 10.1021/jm00126a019 Delta-type opioid receptor 1
2542556 10.1021/jm00126a019 Kappa-type opioid receptor 1

Data from ChEMBL 36 via Core Engine