Zoptarelin doxorubicin acetateProduct ingredient for Zoptarelin doxorubicin
- Name
- Zoptarelin doxorubicin acetate
- Drug Entry
- Zoptarelin doxorubicin
Zoptarelin doxorubicin has been used in trials studying the treatment of Breast Cancer, Ovarian Cancer, Prostate Cancer, Endometrial Cancer, and Urothelial Carcinoma, among others.
- Accession Number
- DBSALT002437
- Structure
Structure for Zoptarelin doxorubicin acetate (DBSALT002437)
- Synonyms
- (6-D-LYSINE)HUMAN GONADOLIBERIN-1 (LHRH) AND DOXORUBICIN COVALENTLY LINKED TOGETHER WITH GLUTARIC ACID: 5-OXO-L-PROLYL-L-HISTIDYL-L-TRYPTOPHYL-L-SERYL-L-TYROSYL-N6-(5-(2-((2S,4S)-4-((3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-2,5,12-TRIHYDR / AEZS-108 (LHRH-agonist linked to doxorubicin) / LUTEINIZING HORMONE-RELEASING FACTOR (SWINE), 6-(N6-(5-(2-((2S,4S)-4-((3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-1,2,3,4,6,11-HEXAHYDRO-2,5,12-TRIHYDROXY-7-METHOXY-6,11-DIOXO-2-NAPHTHACENYL)-2-OXOETHOXY)-1,5-DIOXOPENTYL)-D-LYSINE)-, ACETATE / Zoptarelin doxorubicin acetate
- External IDs
- AEZS 108 / AEZS-108 / AEZS108 / AN-152 / D-81858 / ZEN-008
- UNII
- 4IA03SIO30
- CAS Number
- 1928750-34-8
- Weight
- Average: 1953.096
Monoisotopic: 1951.862844332 - Chemical Formula
- C93H121N19O28
- InChI Key
- KNFBFAYGLUSKNV-GOXRTRPTSA-N
- InChI
- InChI=1S/C91H117N19O26.C2H4O2/c1-44(2)31-58(83(125)104-57(17-11-29-98-90(94)95)89(131)110-30-12-18-63(110)88(130)100-40-67(93)114)105-81(123)55(16-7-8-28-97-68(115)20-10-21-70(117)134-42-66(113)91(132)36-52-73(65(37-91)136-71-35-53(92)76(118)45(3)135-71)80(122)75-74(78(52)120)77(119)51-14-9-19-64(133-4)72(51)79(75)121)103-84(126)59(32-46-22-24-49(112)25-23-46)106-87(129)62(41-111)109-85(127)60(33-47-38-99-54-15-6-5-13-50(47)54)107-86(128)61(34-48-39-96-43-101-48)108-82(124)56-26-27-69(116)102-56;1-2(3)4/h5-6,9,13-15,19,22-25,38-39,43-45,53,55-63,65,71,76,99,111-112,118,120,122,132H,7-8,10-12,16-18,20-21,26-37,40-42,92H2,1-4H3,(H2,93,114)(H,96,101)(H,97,115)(H,100,130)(H,102,116)(H,103,126)(H,104,125)(H,105,123)(H,106,129)(H,107,128)(H,108,124)(H,109,127)(H4,94,95,98);1H3,(H,3,4)/t45-,53-,55+,56-,57-,58-,59-,60-,61-,62-,63-,65-,71-,76+,91-;/m0./s1
- IUPAC Name
- 2-[(2S,4S)-4-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl]-2-oxoethyl 4-{[(5R)-5-{[(1S)-1-{[(2S)-5-carbamimidamido-1-[(2S)-2-[(carbamoylmethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}-5-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-(1H-imidazol-5-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]pentyl]carbamoyl}butanoate; acetic acid
- SMILES
- CC(O)=O.COC1=CC=CC2=C1C(=O)C1=C(C(O)=C3C[C@](O)(C[C@H](O[C@H]4C[C@H](N)[C@H](O)[C@H](C)O4)C3=C1O)C(=O)COC(=O)CCCC(=O)NCCCC[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC3=CC=CC=C13)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O)C2=O
- External Links
- ChemSpider
- 76787977
- ChEMBL
- CHEMBL3989956
- Predicted Properties
Property Value Source Water Solubility 0.0463 mg/mL ALOGPS logP 0.58 ALOGPS logP -4.1 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 8.02 Chemaxon pKa (Strongest Basic) 11.97 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 30 Chemaxon Hydrogen Donor Count 23 Chemaxon Polar Surface Area 713.37 Å2 Chemaxon Rotatable Bond Count 47 Chemaxon Refractivity 490.64 m3·mol-1 Chemaxon Polarizability 195.92 Å3 Chemaxon Number of Rings 11 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon