U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C175H300N56O51.C2H4O2.H2O
Molecular Weight 4082.6663
Optical Activity UNSPECIFIED
Defined Stereocenters 35 / 35
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of SEMPARATIDE ACETATE

SMILES

O.CC(O)=O.CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC3=CN=CN3)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](C)C(N)=O

InChI

InChIKey=VLIPYBWIOIEPHE-LVNOSFOVSA-N
InChI=1S/C175H300N56O51.C2H4O2.H2O/c1-24-93(20)138(230-169(279)127(80-233)227-143(253)101(37-26-30-56-177)201-130(237)78-196-142(252)100(36-25-29-55-176)202-165(275)124(73-135(246)247)226-164(274)122(71-98-76-191-82-198-98)223-162(272)120(69-91(16)17)220-160(270)117(66-88(10)11)216-151(261)107(43-49-128(181)235)209-163(273)121(70-97-75-190-81-197-97)222-154(264)112(48-54-134(244)245)212-168(278)126(79-232)228-170(280)137(92(18)19)229-141(251)94(21)180)171(281)213-108(44-50-129(182)236)152(262)225-125(74-136(248)249)166(276)221-113(62-84(2)3)155(265)207-106(42-35-61-195-175(188)189)145(255)205-104(40-33-59-193-173(184)185)144(254)206-105(41-34-60-194-174(186)187)146(256)208-111(47-53-133(242)243)153(263)217-118(67-89(12)13)159(269)219-115(64-86(6)7)157(267)211-109(45-51-131(238)239)149(259)203-102(38-27-31-57-178)147(257)214-116(65-87(8)9)158(268)218-114(63-85(4)5)156(266)210-110(46-52-132(240)241)150(260)204-103(39-28-32-58-179)148(258)215-119(68-90(14)15)161(271)224-123(72-99-77-192-83-199-99)167(277)231-139(96(23)234)172(282)200-95(22)140(183)250;1-2(3)4;/h75-77,81-96,100-127,137-139,232-234H,24-74,78-80,176-180H2,1-23H3,(H2,181,235)(H2,182,236)(H2,183,250)(H,190,197)(H,191,198)(H,192,199)(H,196,252)(H,200,282)(H,201,237)(H,202,275)(H,203,259)(H,204,260)(H,205,255)(H,206,254)(H,207,265)(H,208,256)(H,209,273)(H,210,266)(H,211,267)(H,212,278)(H,213,281)(H,214,257)(H,215,258)(H,216,261)(H,217,263)(H,218,268)(H,219,269)(H,220,270)(H,221,276)(H,222,264)(H,223,272)(H,224,271)(H,225,262)(H,226,274)(H,227,253)(H,228,280)(H,229,251)(H,230,279)(H,231,277)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H4,184,185,193)(H4,186,187,194)(H4,188,189,195);1H3,(H,3,4);1H2/t93-,94-,95-,96+,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,137-,138-,139-;;/m0../s1

HIDE SMILES / InChI
Semparatide (previously known as RS-66271) was developed as an analog of parathyroid hormone-related protein (PTHrP) with shortening the time for fracture healing. Experiments on animals have shown that this compound was an effective therapy for preventing impaired bone healing caused by prednisone. Clinical trials with postmenopausal osteoporotic women have revealed that semparatide cause sustained increases in the spine. However, further, development appears to have been discontinued by Roche.

Approval Year

PubMed

PubMed

TitleDatePubMed
Name Type Language
SEMPARATIDE ACETATE
USAN  
USAN  
Official Name English
RO-1066271297
Code English
RO 70-0001/001
Code English
RO-70-0001/001
Code English
RO-106-6271/297
Code English
SEMPARATIDE ACETATE HYDRATE
WHO-DD  
Common Name English
Semparatide acetate hydrate [WHO-DD]
Common Name English
RO-700001001
Code English
RS-66271-297
Code English
SEMPARATIDE ACETATE [USAN]
Common Name English
RO 106-6271/297
Code English
Classification Tree Code System Code
NCI_THESAURUS C1185
Created by admin on Sat Dec 16 15:13:22 GMT 2023 , Edited by admin on Sat Dec 16 15:13:22 GMT 2023
Code System Code Type Description
FDA UNII
1ZW47377XL
Created by admin on Sat Dec 16 15:13:22 GMT 2023 , Edited by admin on Sat Dec 16 15:13:22 GMT 2023
PRIMARY
USAN
JJ-50
Created by admin on Sat Dec 16 15:13:22 GMT 2023 , Edited by admin on Sat Dec 16 15:13:22 GMT 2023
PRIMARY
ChEMBL
CHEMBL2108879
Created by admin on Sat Dec 16 15:13:22 GMT 2023 , Edited by admin on Sat Dec 16 15:13:22 GMT 2023
PRIMARY
PUBCHEM
16131054
Created by admin on Sat Dec 16 15:13:22 GMT 2023 , Edited by admin on Sat Dec 16 15:13:22 GMT 2023
PRIMARY
CAS
188106-30-1
Created by admin on Sat Dec 16 15:13:22 GMT 2023 , Edited by admin on Sat Dec 16 15:13:22 GMT 2023
PRIMARY
EPA CompTox
DTXSID40172154
Created by admin on Sat Dec 16 15:13:22 GMT 2023 , Edited by admin on Sat Dec 16 15:13:22 GMT 2023
PRIMARY
NCI_THESAURUS
C152333
Created by admin on Sat Dec 16 15:13:22 GMT 2023 , Edited by admin on Sat Dec 16 15:13:22 GMT 2023
PRIMARY