Details of the Drug

General Information of Drug (ID: DMN0LP8)

Drug Name

Polymyxin B Sulfate

Synonyms

Aerosporin; Polimixina B; Polymixin B sulfate; Polymxin B sulfate; Polymyxin b; Polymyxine B; Polymyxinum B; Terramycin Ophthalmic; Polimixina B [INN-Spanish]; Polymyxin B Sulfate [USAN:JAN]; Polymyxin B, sulfate; Polymyxine B [INN-French]; Polymyxinum B [INN-Latin]; Aerosporin, PMB, Poly-RX,Polymyxin B sulphate; 4-amino-N-[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(2-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-2-formamidobutanamide

Indication

Disease Entry	ICD 11	Status	REF
Bacteremia	1A73	Approved	[1]
Blepharoconjunctivitis	N.A.	Approved	[1]
Corneal abrasion	NA06.4	Approved	[1]
Keratitis	N.A.	Approved	[1]
Pseudomonas infection	1B92	Approved	[2]
Urinary tract infection	GC08	Approved	[1]
Uveitis	9A96.Z	Investigative	[1]
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Therapeutic Class

Antibiotics

ATC Code

A07AA05: Polymyxin B Sulfate

A07AA: Antibiotics

A07A: INTESTINAL ANTIINFECTIVES

A07: ANTIDIARRHEALS, INTESTINAL ANTIINFLAMMATORY/ANTIINFECTIVE AGENTS

A: ALIMENTARY TRACT AND METABOLISM

J01XB02: Polymyxin B Sulfate

J01XB: Polymyxins

J01X: OTHER ANTIBACTERIALS

J01: ANTIBACTERIALS FOR SYSTEMIC USE

J: ANTIINFECTIVES FOR SYSTEMIC USE

S01AA18: Polymyxin B Sulfate

S01AA: Antibiotics

S01A: ANTIINFECTIVES

S01: OPHTHALMOLOGICALS

S: SENSORY ORGANS

S02AA11: Polymyxin B Sulfate

S02AA: Antiinfectives

S02A: ANTIINFECTIVES

S02: OTOLOGICALS

S: SENSORY ORGANS

S03AA03: Polymyxin B Sulfate

S03AA: Antiinfectives

S03A: ANTIINFECTIVES

S03: OPHTHALMOLOGICAL AND OTOLOGICAL PREPARATIONS

S: SENSORY ORGANS

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
4

Molecular Weight

1301.6

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

ADMET Property

Clearance: The clearance of drug is 2.37 L/h [3]
Elimination: Urine collection in humans and animals show <5% of polymyxin B eliminated from the kidneys [3]
Half-life: The concentration or amount of drug in body reduced by one-half in 9 - 11.5 hours [3]
Metabolism: The drug is metabolized via the kidney [4]

Chemical Identifiers

Formula: C56H100N16O17S
IUPAC Name: N-[4-amino-1-[[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide;sulfuric acid
Canonical SMILES: CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)C(C)O.OS(=O)(=O)O
InChI: InChI=1S/C56H98N16O13.H2O4S/c1-7-32(4)13-11-12-16-44(75)63-36(17-23-57)51(80)72-46(34(6)74)56(85)68-39(20-26-60)48(77)67-41-22-28-62-55(84)45(33(5)73)71-52(81)40(21-27-61)65-47(76)37(18-24-58)66-53(82)42(29-31(2)3)69-54(83)43(30-35-14-9-8-10-15-35)70-49(78)38(19-25-59)64-50(41)79;1-5(2,3)4/h8-10,14-15,31-34,36-43,45-46,73-74H,7,11-13,16-30,57-61H2,1-6H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80);(H2,1,2,3,4)
InChIKey: HFMDLUQUEXNBOP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5702105
CAS Number: 1405-20-5
UNII: J2VZ07J96K
DrugBank ID: DB00781
TTD ID: D09OOV

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
Bacterial Dihydropteroate synthetase (Bact folP)	TT4ILYC	DHPS_ECOLI	Binder	[5]

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Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	Polymyxin B Sulfate FDA Label
2	FDA Approved Drug Products from FDA Official Website. 2009. Application Number: (ANDA) 064028.
3	A Review of the Clinical Pharmacokinetics of Polymyxin B. Antibiotics (Basel). 2019 Mar 22;8(1). pii: antibiotics8010031. doi: 10.3390/antibiotics8010031.
4	Soloway RD, Hofmann AF, Thomas PJ, Schoenfield LJ, Klein PD: Triketocholanoic (dehydrocholic) acid. Hepatic metabolism and effect on bile flow and biliary lipid secretion in man. J Clin Invest. 1973 Mar;52(3):715-24. doi: 10.1172/JCI107233.
5	Polymyxin B sulfate and colistin: old antibiotics for emerging multiresistant gram-negative bacteria. Ann Pharmacother. 1999 Sep;33(9):960-7.