Details of the Drug

General Information of Drug (ID: DM0MQ35)

Drug Name
Spectinomycin
Synonyms
Actinospectacin; Actinospectacina; Adspec; Espectinomicina; Prospec; SCM; SPCM; Spectam; Spectinomicina; Spectinomycine; Spectinomycinum; Spectogard; Stanilo; Togamycin; Trobicin; Actinospectacina [Italian]; Spectam Scour Halt; Spectinomicina [Italian]; Spectinomycin Di HCl; Spectinomycin HCl; Spectinomycin dihydrochloride; Spectinomycin hydrochloride; Spectinomycin hydrochloride anhydrous; Spectinomycin monohydrochloride; Spectinomycin sulfate; Antibiotic 2233wp; M 141; U 18409; U 18409 E; Actinospectacin, hydrochloride; Adspec (TN); Espectinomicina [INN-Spanish]; M-141; Prospec (TN); Spectinomycin (INN); Spectinomycin Dihydrochloride, Anhydrous; Spectinomycin Dihydrochloride, Pentahydrate; SpectinomycinHCl/ Sulphate; Spectinomycin Hydrochloride (anhydrous); Spectinomycin [INN:BAN]; Spectinomycine [INN-French]; Spectinomycinum [INN-Latin]; Trobicin (TN); U-18409AE; XK 43-1; Togamycin sulfate (1:1); ACTINOSPECTACIN, ESPECTINOMICINA, CHX-3101; (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-one; (2R-(2alpha,4abeta,5abeta,6beta,7beta,8beta,9alpha,9aalpha,10abeta))-Decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-4H-pyrano(2,3-b)(1,4)benzodioxin-4-one monohydrochloride; 4H-Pyrano[2,3-b][1,4]benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, [2R-(2.alpha.,4a.beta.,5a.beta.,6.beta.,7.beta.,8.beta.,9.alpha.,9a.alpha.,10a.beta.)]-, sulfate (1:1) (salt)
Indication
Disease Entry ICD 11 Status REF
Acute gonococcal cervicitis N.A. Approved [1]
Bacterial infection 1A00-1C4Z Approved [2]
Therapeutic Class
Antibiotics
Affected Organisms
Enteric bacteria and other eubacteria
ATC Code
J01XX04: Spectinomycin
J01XX: Other antibacterials
J01X: OTHER ANTIBACTERIALS
J01: ANTIBACTERIALS FOR SYSTEMIC USE
J: ANTIINFECTIVES FOR SYSTEMIC USE
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 332.35
Logarithm of the Partition Coefficient (xlogp) -3.1
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 9
ADMET Property
BDDCS Class
Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 3: high solubility and low permeability [3]
Clearance
The drug present in the plasma can be removed from the body at the rate of 0.99 mL/min/kg [4]
Elimination
70% of drug is excreted from urine in the unchanged form [3]
Half-life
The concentration or amount of drug in body reduced by one-half in 1.8 hours [4]
MRTD
The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 200.68806 micromolar/kg/day [5]
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 0.13 L/kg [4]
Water Solubility
The ability of drug to dissolve in water is measured as 7.5 mg/mL [3]
Chemical Identifiers
Formula
C14H24N2O7
IUPAC Name
(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-one
Canonical SMILES
C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O
InChI
InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1
InChIKey
UNFWWIHTNXNPBV-WXKVUWSESA-N
Cross-matching ID
PubChem CID
15541
ChEBI ID
CHEMBL9215
CAS Number
1695-77-8
UNII
93AKI1U6QF
DrugBank ID
DB00919
TTD ID
D02PCR
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Staphylococcus 30S ribosomal subunit (Stap-coc pbp2) TTQ8KVI F4NA87_STAAU Binder [6]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Aminoglycoside adenylyltransferase (aadA1a)
Main DME 		DEYWTIQ Q6YLD2_SALER Substrate [7]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Drug-Drug Interaction (DDI) Information of This Drug

Coadministration of a Drug Treating the Disease Different from Spectinomycin (Comorbidity)
DDI Drug Name DDI Drug ID Severity Mechanism Comorbidity REF
Atracurium DM42HXN Moderate Additive neuromuscular blocking effects by the combination of Spectinomycin and Atracurium. Corneal disease [9A76-9A78] [8]
Mivacurium DM473VD Moderate Additive neuromuscular blocking effects by the combination of Spectinomycin and Mivacurium. Corneal disease [9A76-9A78] [8]
Pancuronium DMB0VY8 Moderate Additive neuromuscular blocking effects by the combination of Spectinomycin and Pancuronium. Corneal disease [9A76-9A78] [8]
Vecuronium DMP0UK2 Moderate Additive neuromuscular blocking effects by the combination of Spectinomycin and Vecuronium. Tonus and reflex abnormality [MB47] [8]

References

1 Spectinomycin FDA Label
2 FDA Approved Drug Products from FDA Official Website. 2009. Application Number: (NDA) 050347.
3 BDDCS applied to over 900 drugs
4 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
5 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
6 Functional insights from the structure of the 30S ribosomal subunit and its interactions with antibiotics. Nature. 2000 Sep 21;407(6802):340-8.
7 Structural mechanism of AadA, a dual-specificity aminoglycoside adenylyltransferase from Salmonella enterica. J Biol Chem. 2018 Jul 20;293(29):11481-11490.
8 Multum Information Services, Inc. Expert Review Panel.