General Information of Drug (ID: DMH2RCJ)

Drug Name
Aminocandin
Synonyms HMR-3270; IP-960; NXL-201
Indication
Disease Entry ICD 11 Status REF
Fungal infection 1F29-1F2F Investigative [1]
Structure
3D MOL 2D MOL
Chemical Identifiers
Formula
C56H79N9O13
Canonical SMILES
CCCCCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)NC3CC(CNC(=O)C4C(C(CN4C(=O)C(NC(=O)C(NC(=O)C5CC(CN5C(=O)C(NC3=O)C(C)O)O)C(CC6=CC=CC=C6)O)CO)C)O)NCCN
InChI
1S/C56H79N9O13/c1-4-5-6-7-8-12-25-78-41-21-19-37(20-22-41)36-15-17-38(18-16-36)50(71)60-42-27-39(58-24-23-57)29-59-54(75)48-49(70)33(2)30-65(48)55(76)43(32-66)61-53(74)47(45(69)26-35-13-10-9-11-14-35)63-52(73)44-28-40(68)31-64(44)56(77)46(34(3)67)62-51(42)72/h9-11,13-22,33-34,39-40,42-49,58,66-70H,4-8,12,23-32,57H2,1-3H3,(H,59,75)(H,60,71)(H,61,74)(H,62,72)(H,63,73)/t33-,34+,39?,40+,42?,43+,44-,45+,46-,47-,48-,49-/m0/s1
InChIKey
JYBUOENGZWTZGU-JZCGONIASA-N
Cross-matching ID
PubChem CID
16072305
TTD ID
D0H7AZ

References

1 The ChEMBL database in 2017. Nucleic Acids Res. 2017 Jan 4;45(D1):D945-D954.