Daptomycin

Basic Information

CAS ID: 103060-53-3
Molecular Formula: C72H101N17O26
Molecular Weight: 1620.7 g/mol
Monoisotopic Mass: 1619.7104 g/mol
Class: Small Molecule
Natural Product: No
Other Names: CUBICIN | DAPTOMYCIN | CUBICIN RF
Analysis: Drug repositioning mechanism analysis

O NH NH O NH O H2N O NH O OH O NH O O O NH2 NH O NH O HO NH O NH O O HO NH O NH O O OH NH O NH2 NH O NH O O OH

Compound Structure and Identifier

InChI: InChI=1S/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)(H,81,93)(H,82,95)(H,83,104)(H,84,108)(H,85,106)(H,86,109)(H,87,113)(H,88,111)(H,89,110)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/t35-,36-,37-,43+,44+,45+,46+,47+,48+,49+,50-,60+,61+/m1/s1 See All
InChI Key: DOAKLVKFURWEDJ-RWDRXURGSA-N
Smiles: CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]3[C@@H](C)OC(=O)[C@H](CC(=O)c4ccccc4N)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)CNC3=O)[C@H](C)CC(=O)O See All
Molfile: Download

Related Target

Related Fibrosis Property

Trial Record 1

ClinicalTrial ID NCT01455246 Disease Liver fibrosis
Phase Phase 2,Phase 3 Status Terminated
First Received October 19, 2011 Last Verified October 15, 2014
Sponsor University of Padova

Related Link

PubChem: 16134395
ChEMBL: CHEMBL387675