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Compound Detail

CHEMBL3325853

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CCC(=O)N(c1ccccc1)[C@]1(C(=O)OC)CC[C@H](CCc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3325853
Phase Preclinical
Structure Type MOL
InChI Key UZYBZAKATAOVCG-IVHGUIJPSA-N
0
Targets
0
Activities
0
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
5.16
ALogP
3
HBA
0
HBD
46.6
PSA (Ų)
0.61
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31NO3
MW 393.53
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.02

Pharmacokinetic Data

Parameter Value Units Species
Ke 4050.0 nM Cavia porcellus
Ke 2980.0 nM Cavia porcellus

Literature References

PubMed DOI Target Context # Activities
25129170 10.1016/j.bmc.2014.07.033 Kappa-type opioid receptor 2
25129170 10.1016/j.bmc.2014.07.033 Mu-type opioid receptor 2
25129170 10.1016/j.bmc.2014.07.033 Delta-type opioid receptor 2

Data from ChEMBL 36 via Core Engine