Details of the Drug

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: CHEMBL71226
CAS Number: 560130-42-9
TTD ID: D02IJB
ACDINA ID: D01469

Drug ADMET Endpoint Profile (DAE)^NEW

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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)

MIA Detail

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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

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References

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