General Information of Drug (ID: DMR5FD9)

Drug Name
SIB-1533A
Synonyms
Telavancin Hydrochloride; Td 6424; 560130-42-9; TD-6424; UNII-0701472ZG0; Telavancin hydrochloride [USAN]; 0701472ZG0; Telavancin hydrochloride (USAN); Telavancin HCl; Vibativ (TN); CHEMBL3301680; CHEBI:71226; D06057; Vancomycin, N3'-(2-(decylamino)ethyl)-29-(((phosphonomethyl)amino)methyl)-, monohydrochloride
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
4
Molecular Weight 1792.1
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 30
Hydrogen Bond Donor Count 24
Hydrogen Bond Acceptor Count 31
Chemical Identifiers
Formula
C80H107Cl3N11O27P
IUPAC Name
(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[(phosphonomethylamino)methyl]-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid;hydrochloride
Canonical SMILES
CCCCCCCCCCNCCN[C@]1(C[C@@H](O[C@H]([C@H]1O)C)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C(=C(C=C9[C@H](NC(=O)[C@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)O)CNCP(=O)(O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)C.Cl
InChI
InChI=1S/C80H106Cl2N11O27P.ClH/c1-7-8-9-10-11-12-13-14-21-85-22-23-87-80(5)32-57(115-37(4)71(80)103)119-70-68(102)67(101)55(34-94)118-79(70)120-69-53-28-41-29-54(69)117-52-20-17-40(27-46(52)82)65(99)63-77(109)91-61(78(110)111)43-30-50(96)44(33-86-35-121(112,113)114)66(100)58(43)42-25-38(15-18-49(42)95)59(74(106)93-63)90-75(107)60(41)89-73(105)48(31-56(83)97)88-76(108)62(92-72(104)47(84-6)24-36(2)3)64(98)39-16-19-51(116-53)45(81)26-39;/h15-20,25-30,36-37,47-48,55,57,59-65,67-68,70-71,79,84-87,94-96,98-103H,7-14,21-24,31-35H2,1-6H3,(H2,83,97)(H,88,108)(H,89,105)(H,90,107)(H,91,109)(H,92,104)(H,93,106)(H,110,111)(H2,112,113,114);1H/t37-,47+,48-,55+,57-,59+,60+,61-,62+,63-,64+,65+,67+,68-,70+,71+,79-,80-;/m0./s1
InChIKey
GSSIWSIRBWAZHG-ACOPVEIWSA-N
Cross-matching ID
PubChem CID
9812715
ChEBI ID
CHEBI:71226
CAS Number
560130-42-9
TTD ID
D02IJB
ACDINA ID
D01469

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Neuronal acetylcholine receptor alpha-2/alpha-3 (CHRNA2/A3) TTMT0HG ACHA2_HUMAN ; ACHA3_HUMAN Agonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Drug Inactive Ingredient(s) (DIG) and Formulation(s) of This Drug

DIG
DIG Name DIG ID PubChem CID Functional Classification
Mannitol E00103 6251 Diluent; Flavoring agent; Lyophilization aid; Plasticizing agent; Tonicity agent
Hydroxyethyl-beta-cyclodextrin E00631 Not Available Other agent
Pharmaceutical Formulation
Formulation Name Drug Dosage Dosage Form Route
Telavancin Hydrochloride eq 250mg base/vial powder eq 250mg base/vial Powder Intravenous
Telavancin Hydrochloride eq 750mg base/vial powder eq 750mg base/vial Powder Intravenous
Jump to Detail Pharmaceutical Formulation Page of This Drug

References

1 Nicotine, brain nicotinic receptors, and neuropsychiatric disorders. Arch Med Res. 2000 Mar-Apr;31(2):131-44.