Details of the Drug

General Information of Drug (ID: DM3D4FE)

Drug Name
Histrelin
Synonyms Supprelin (TN)
Indication
Disease Entry ICD 11 Status REF
Central precocious puberty 5A60.3 Approved [1]
Endometriosis GA10 Approved [1]
Polycystic ovarian syndrome 5A80.1 Approved [1]
Affected Organisms
Humans and other mammals
ATC Code
L02AE05: Histrelin
L02AE: Gonadotropin releasing hormone analogues
L02A: HORMONES AND RELATED AGENTS
L02: ENDOCRINE THERAPY
L: ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
Chemical Identifiers
Formula
C66H86N18O12
Canonical SMILES
CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC2=CN(C=N2)CC3=CC=CC=C3)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CN=CN7)NC(=O)C8CCC(=O)N8
InChI
InChI=1S/C66H86N18O12/c1-4-70-64(95)55-17-11-25-84(55)65(96)48(16-10-24-71-66(67)68)76-58(89)49(26-38(2)3)77-62(93)53(30-43-34-83(37-74-43)33-40-12-6-5-7-13-40)81-59(90)50(27-39-18-20-44(86)21-19-39)78-63(94)54(35-85)82-60(91)51(28-41-31-72-46-15-9-8-14-45(41)46)79-61(92)52(29-42-32-69-36-73-42)80-57(88)47-22-23-56(87)75-47/h5-9,12-15,18-21,31-32,34,36-38,47-55,72,85-86H,4,10-11,16-17,22-30,33,35H2,1-3H3,(H,69,73)(H,70,95)(H,75,87)(H,76,89)(H,77,93)(H,78,94)(H,79,92)(H,80,88)(H,81,90)(H,82,91)(H4,67,68,71)/t47-,48-,49-,50-,51-,52-,53+,54-,55-/m0/s1
InChIKey
HHXHVIJIIXKSOE-QILQGKCVSA-N
Cross-matching ID
PubChem CID
25077993
ChEBI ID
CHEMBL5739
CAS Number
76712-82-8
UNII
H50H3S3W74
DrugBank ID
DB06788
TTD ID
D0O7DG
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 3884).