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]
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Therapeutic Class

Antibiotics

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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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: CHEBI:9215
CAS Number: 1695-77-8
DrugBank ID: DB00919
TTD ID: D02PCR

Combinatorial Drugs (CBD)

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Repurposed Drugs (RPD)

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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]

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Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Aminoglycoside adenylyltransferase (aadA1a)_{Main DME}	DEYWTIQ	Q6YLD2_SALER	Substrate	[7]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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]
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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.