Details of the Drug

General Information of Drug (ID: DM2U4XQ)

Drug Name
ALCURONIUM
Synonyms Alcuronium
Indication
Disease Entry ICD 11 Status REF
Anaesthesia 9A78.6 Approved [1]
ATC Code
M03AA01: ALCURONIUM
M03AA: Curare alkaloids
M03A: MUSCLE RELAXANTS, PERIPHERALLY ACTING AGENTS
M03: MUSCLE RELAXANTS
M: MUSCULO-SKELETAL SYSTEM
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 666.9
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
ADMET Property
Clearance
The drug present in the plasma can be removed from the body at the rate of 1.3 mL/min/kg [2]
Half-life
The concentration or amount of drug in body reduced by one-half in 3.6 hours [2]
MRTD
The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 0.3749 micromolar/kg/day [3]
Vd
Fluid volume that would be required to contain the amount of drug present in the body at the same concentration as in the plasma 0.32 L/kg [2]
Chemical Identifiers
Formula
C44H50N4O2+2
IUPAC Name
(2E)-2-[(1S,9Z,11S,13S,14R,17S,25Z,27S,30R,33S,35S,36S,38E)-38-(2-hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol
Canonical SMILES
C=CC[N@@+]12[C@@H]3[C@]4(C5=CC=CC=C5N/6[C@H]4/C(=C\\N7[C@H]8/C(=C6)/[C@@H]9/C(=C\\CO)/C[N@+]4([C@H]([C@]8(C5=CC=CC=C75)CC4)C9)CC=C)/[C@@H](C3)/C(=C\\CO)/C1)CC2
InChI
InChI=1S/C44H50N4O2/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2/q+2/b29-13-,30-14-,33-25-,34-26-/t31-,32-,39-,40-,41-,42-,43+,44+,47-,48-/m0/s1
InChIKey
MUQUYTSLDVKIOF-CHJKCJHBSA-N
Cross-matching ID
PubChem CID
21158560
ChEBI ID
CHEMBL55313
CAS Number
23214-96-2
UNII
S8U3J5W06N
DrugBank ID
DB13648
TTD ID
D0L1OY
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Neuronal acetylcholine receptor alpha-7 (CHRNA7) TTLA931 ACHA7_HUMAN Inhibitor [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 341).
2 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
3 Estimating the safe starting dose in phase I clinical trials and no observed effect level based on QSAR modeling of the human maximum recommended daily dose
4 Pharmacological characteristics and binding modes of caracurine V analogues and related compounds at the neuronal alpha7 nicotinic acetylcholine re... J Med Chem. 2007 Sep 20;50(19):4616-29.