Structure

InChI Key UAIXRPCCYXNJMQ-HPRIMLMLSA-N
Smile CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.Cl
InChI
InChI=1S/C29H41NO4.ClH/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28;/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3;1H/t20-,21-,24-,26+,27-,28+,29+;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H42ClNO4
Molecular Weight 504.11
AlogP 4.41
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 62.16
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 34.0

Pharmacology

Action Mechanism of Action Reference
AGONIST Kappa opioid receptor agonist PubMed DailyMed

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Opioid-Related Disorders 3 D009293 ClinicalTrials
Substance-Related Disorders 1 D019966 ClinicalTrials

Related Entries

Scaffolds

UNKNOWN
Mixture

Adverse Reactions

System Organ Classification (SOC)
Relative Frequency (%)
Injury, poisoning and procedural complications
15.85
General disorders and administration site conditions
14.91
Psychiatric disorders
14.69
Pregnancy, puerperium and perinatal conditions
10.39
Nervous system disorders
8.75
Gastrointestinal disorders
5.58
Product issues
4.05
Respiratory, thoracic and mediastinal disorders
3.24
Vascular disorders
2.92
Cardiac disorders
2.57
Skin and subcutaneous tissue disorders
2.38
Musculoskeletal and connective tissue disorders
2.29
Investigations
2.09

Cross References

Resources Reference
ChEMBL CHEMBL2368861
FDA SRS 56W8MW3EN1
PubChem 3033050
SureChEMBL SCHEMBL42107