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Compound Detail

CHEMBL610535

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N=C(N)Nc1cccc2[nH]c3c(c12)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL610535
Phase Preclinical
Structure Type MOL
InChI Key LTENWTKKSMWWCO-NVHRKQFISA-N
0
Targets
0
Activities
0
Assay Types
3
PK Parameters
3
Publications
0
Known Names

Molecular Properties

471.6
MW (Da)
2.88
ALogP
5
HBA
6
HBD
130.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29N5O3
MW 471.56
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness 1.04

Pharmacokinetic Data

Parameter Value Units Species
Ke 80.0 nM Cavia porcellus
Ke 263.0 nM -
Ke - - Cavia porcellus

Literature References

PubMed DOI Target Context # Activities
11405645 10.1021/jm010095v Kappa-type opioid receptor 3
11405645 10.1021/jm010095v Delta-type opioid receptor 3
11405645 10.1021/jm010095v Mu-type opioid receptor 3

Data from ChEMBL 36 via Core Engine