DALBAVANCIN

Search structure
Synonyms:
Status: Approved (2014)
Entry Type: Unknown
Molecule Category: Parent
ATC: J01XA04
UNII: 808UI9MS5K

Structure
InChI Key KGPGQDLTDHGEGT-SZUNQUCBSA-N
Smile CN[C@H]1C(=O)N[C@@H]2Cc3ccc(cc3)Oc3cc4cc(c3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3NC(=O)CCCCCCCCC(C)C)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)cc1[C@@H](C(=O)NCCCN(C)C)NC3=O
InChI
InChI=1S/C88H100Cl2N10O28/c1-38(2)13-10-8-6-7-9-11-14-61(106)94-70-73(109)75(111)78(86(120)121)128-87(70)127-77-58-31-43-32-59(77)124-55-24-19-42(29-50(55)89)71(107)69-85(119)98-67(80(114)92-25-12-26-100(4)5)48-33-44(102)34-57(125-88-76(112)74(110)72(108)60(37-101)126-88)62(48)47-28-40(17-22-52(47)103)65(82(116)99-69)95-83(117)66(43)96-84(118)68-49-35-46(36-54(105)63(49)90)123-56-30-41(18-23-53(56)104)64(91-3)81(115)93-51(79(113)97-68)27-39-15-20-45(122-58)21-16-39/h15-24,28-36,38,51,60,64-76,78,87-88,91,101-105,107-112H,6-14,25-27,37H2,1-5H3,(H,92,114)(H,93,115)(H,94,106)(H,95,117)(H,96,118)(H,97,113)(H,98,119)(H,99,116)(H,120,121)/t51-,60-,64-,65-,66-,67+,68+,69+,70-,71-,72-,73-,74+,75+,76+,78+,87-,88+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C88H100Cl2N10O28
Molecular Weight 1816.72
AlogP None
Hydrogen Bond Acceptor None
Hydrogen Bond Donor None
Number of Rotational Bond None
Polar Surface Area None
Molecular species None
Aromatic Rings None
Heavy Atoms None

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- - - - 5.513
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - 2.73-36.12

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Pneumonia 3 D011014 ClinicalTrials
Staphylococcal Infections 3 D013203 ClinicalTrials
Osteomyelitis 3 D010019 ClinicalTrials
Infections 3 D007239 ClinicalTrials
Abscess 3 D000038 ClinicalTrials
Cellulitis 3 D002481 ClinicalTrials
Bacteremia 2 D016470 ClinicalTrials

Related Entries

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 171500-79-1
ChEBI 82721
ChEMBL CHEMBL3301669
DrugCentral 777
FDA SRS 808UI9MS5K
Guide to Pharmacology 10876
CONTENTS