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TTD Drug ID: DAP000547

Drug Information
NameCaspofungin
SynonymsUNII-F0XDI6ZL63; N-{(2R,6S,9S,11R,12S,14aS,15S,20S,23S,25aS)-12-[(2-aminoethyl)amino]-20-[(1R)-3-amino-1-hydroxypropyl]-23-[(1S2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,15-trihydroxy-6-[(1R)-1-hydroxyethyl]-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-10,12-dimethyltetradecanamide; (4R,5S)-5-((2-aminoethyl)amino)-N(2)-(10,12-dimethyltetradecanoyl)-4-hydroxy-L-ornithyl-L-threonyl-trans-4-hydroxy-L-prolyl-(S)-4-hydroxy-4-(p-hydroxyphenyl)-L-threonyl-threo-3-hydroxy-L-ornithyl-trans-3-hydroxy-L-proline cyclic (6-1)-peptide; Pneumocandin B0, 1-[(4R,5S)-5-[(2-aminoethyl)amino]-N2-(10,12-dimethyl-1-oxotetradecyl)-4-hydroxy-L-ornithine]-5-[(3R)-3-hydroxy-L-ornithine]- (9CI); Cancidas; Caspofungin (INN); CHEMBL374999; MK-0991; LS-187303; [1(R)-hydroxyethyl]-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0(9,13)]heptacosane-2,5,8,14,17,23-hexaone diacetate; CID468682; AR-1K4318; 1-[(4R,5S)-5-[(2-aminoethyl)amino]-N(2)-(10,12-dimethyl-1-oxotetradecyl)-4-hydroxy-L-ornithine]-5-[(3R)-3-hydroxy-L-ornithine]-pneumocandin B0; 162808-62-0; AC1LAHR5; M991; AC1MCVUN; Pneumocandin B0, 1-[(4R,5S)-5-[(2-aminoethyl)amino]-N2-(10,12-dimethyl-1-oxotetradecyl)-4-hydroxy-L-ornithine]-5-(threo-3-hydroxy-L-ornithine)-; (3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-Aminoethylamino)-3-[3-amino-1(R)-hydroxypropyl]-6-[1(S),2(S)-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-(10,12-dimethyltetradecanamido)-11,20,25-trihydroxy-15-; Caspofungin [INN]; LS-187635; HSDB 7476; CHEMBL499808; n-{(2r,6s,9s,11r,12s,14as,15s,20s,23s,25as)-12-[(2-aminoethyl)amino]-20-[(1r)-3-amino-1-hydroxypropyl]-23-[(1s,2s)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,15-trihydroxy-6-[(1r)-1-hydroxyethyl]-5,8,14,19,22,25-hexaoxotetracosahydro-1h-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-10,12-dimethyltetradecanamide; Caspofungin; nchembio.184-comp7; CHEBI:474180; AC1L45LR; Capsofungin; L-743,872; (4R,5S)-5-((2-Aminoethyl)amino)-N(sup 2)-(10,12-dimethyltetradecanoyl)-4-hydroxy-L-ornithyl-L-threonyl-trans-4-hydroxy-L-prolyl-(S)-4-hydroxy-4-(p-hydroxyphenyl)-L-threonyl-threo-3-hydroxy-L-ornithyl-trans-3-hydroxy-L-proline cyclic (6-1)-peptide; CID151068; CASPO; DB00520; D07626; CID2826718; LS-186994; Cancidas (TM); Cancidas (TN)
Trade NameCancidas
CompanyMerck & Co
IndicationFungal infections
[ICD9: 110-118   ICD10: B35-B49]
Approved    [1]
Structure

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InChI1S/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34
-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(3
6(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-
48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72/h14-17,28
-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69
)(H,57,72)(H,58,74)(H,59,73)(H,60,75)/t28?,29?,30-,33-,34+,35+,36
-,37+,38-,40?,41+,42?,43+,44+,45+,46-/m1/s1
InChIKeyJYIKNQVWKBUSNH-FMIIYRCSSA-N
Canonical SMILESCCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC
(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CCN)O)O)NCCN)O    
Isomeric SMILESCCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@H]([C@@H](NC(=O)[C@@H]2[C@H](CCN2C(=
O)[C@@H](NC(=O)C(NC(=O)[C@@H]3C[C@H](CN3C(=O)C(NC1=O)[C@@H](C)O)O)[C@@H]
([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CCN)O)O)NCCN)O
Therapeutic ClassAntifungal Agents
CAS NumberCAS 179463-17-3
FormulaC52H88N10O15
PubChem Compound IDCID 151068.
PubChem Substance IDSID 728607.
SuperDrug ATC IDJ02AX04
SuperDrug CAS ID162808620;
Target1,3-Beta-Glucan synthaseInhibitor[2][3]
Ref 1Echinocandins: pharmacokinetic and therapeutic issues. Curr Med Res Opin. 2009 Jul;25(7):1741-50. To Reference
Ref 2Recent advances in antifungal agents. Mini Rev Med Chem. 2007 Sep;7(9):900-11. To Reference
Ref 3Cryptococcus neoformans resistance to echinocandins: (1,3)beta-glucan synthase activity is sensitive to echinocandins. Antimicrob Agents Chemother. 2005 Jul;49(7):2851-6. To Reference



 

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