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Compound Detail

CHEMBL1201244

ROCURONIUM
💊 Approved Drug
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💊 Approved Drug
C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1201244
Name ROCURONIUM
Phase Approved
Structure Type MOL
InChI Key YXRDKMPIGHSVRX-OOJCLDBCSA-N
Therapeutic ✓ Yes

Known Names

Rocuronium Rocuronium cation Rocuronium ion
0
Targets
0
Activities
0
Assay Types
4
PK Parameters
20
Publications
3
Known Names
9
Indications

Molecular Properties

529.8
MW (Da)
4.41
ALogP
5
HBA
1
HBD
59.0
PSA (Ų)
0.32
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1994
Availability Prescription
Chirality Single Enantiomer

Routes of Administration

Parenteral

Flags

Natural Product
USAN Stem -ium; -onium
USAN Year 1993

Extended Properties

Molecular Formula C32H53N2O4+
MW 529.79
Aromatic Rings 0
Heavy Atoms 38
NP-Likeness 1.53

Indications

Myalgia Pancreatic Neoplasms Heart Arrest Kidney Diseases Lung Neoplasms Organophosphate Poisoning Pain Prostatic Neoplasms, Castration-Resistant Fractures, Bone

Pharmacokinetic Data

Parameter Value Units Species
CL 3.7 mL.min-1.kg-1 Homo sapiens
Fu 0.54 - Homo sapiens
MRT 0.95 hr Homo sapiens
T1/2 1.6 hr Homo sapiens

Literature References

PubMed DOI Target Context # Activities
22194678 10.1371/journal.pcbi.1002310 Hepatotoxicity 14
11123992 10.1021/jm0010062 Felis catus 6
11123992 10.1021/jm0010062 Monkey 4
18426954 10.1124/dmd.108.020479 ADMET 4
28288109 10.1038/nchembio.2334 Mas-related G-protein coupled receptor member X2 3
37468498 10.1038/s41467-023-40064-9 Gamma-aminobutyric acid receptor subunit alpha-1 2
11123992 10.1021/jm0010062 NON-PROTEIN TARGET 2
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M2 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2A 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2B 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 1A 2
37468498 10.1038/s41467-023-40064-9 Alpha-2A adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 Progesterone receptor 2
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 2
11408531 - Solute carrier family 22 member 1 2
- 10.1101/2020.04.21.054387 SARS-CoV-2 1
11713643 10.1007/s004240100697 Solute carrier organic anion transporter family member 1B2 1
11713643 10.1007/s004240100697 Solute carrier organic anion transporter family member 1A5 1
10490898 - Solute carrier organic anion transporter family member 1A4 1
18426954 10.1124/dmd.108.020479 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine