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CHEBI:229224 - motixafortide acetate

ChEBI IDCHEBI:229224
ChEBI Namemotixafortide acetate
Stars
DefinitionA acetate salt obtained by combining motixafortide with six molar equivalents of acetic acid. It is a drug that was approved for use in combination with filgrastim to mobilize hematopoietic stem cells for collection and subsequent autologous transplantation in patients with multiple myeloma.
Last Modified17 January 2024
SubmitterAdnan
DownloadsMolfile
Formula6C2H4O2.C97H144FN33O19S2
Net Charge0
Average Mass2519.875
Monoisotopic Mass2518.20095
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.[H][C@@]12CCCN1C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc3ccccc3c1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(F)cc1)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC2=O
InChIInChI=1S/C97H144FN33O19S2.6C2H4O2/c98-60-33-31-58(32-34-60)78(135)119-65(19-8-42-113-93(104)105)79(136)121-68(21-10-44-115-95(108)109)83(140)126-73(51-56-25-30-57-14-1-2-15-59(57)48-56)87(144)130-75-53-152-151-52-74(88(145)118-63(77(101)134)18-7-41-112-92(102)103)129-84(141)69(23-12-46-117-97(111)150)122-81(138)66(20-9-43-114-94(106)107)124-86(143)72(50-55-28-37-62(133)38-29-55)128-90(147)76-24-13-47-131(76)91(148)70(17-4-6-40-100)125-82(139)64(16-3-5-39-99)120-80(137)67(22-11-45-116-96(110)149)123-85(142)71(127-89(75)146)49-54-26-35-61(132)36-27-54;6*1-2(3)4/h1-2,14-15,25-38,48,63-76,132-133H,3-13,16-24,39-47,49-53,99-100H2,(H2,101,134)(H,118,145)(H,119,135)(H,120,137)(H,121,136)(H,122,138)(H,123,142)(H,124,143)(H,125,139)(H,126,140)(H,127,146)(H,128,147)(H,129,141)(H,130,144)(H4,102,103,112)(H4,104,105,113)(H4,106,107,114)(H4,108,109,115)(H3,110,116,149)(H3,111,117,150);6*1H3,(H,3,4)/t63-,64-,65-,66-,67-,68-,69-,70+,71-,72-,73-,74-,75-,76-;;;;;;/m0....../s1
InChIKeyGMUZYOKQKWMETH-MEMSBXIYSA-N
Roles Classification
Biological Roles:
apoptosis inducer  Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms.
C-X-C chemokine receptor type 4 antagonist  An antogonist that blocks C-X-C chemokine receptor type 4 (CXCR-4).
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
motixafortide acetate (CHEBI:229224) has part motixafortide (CHEBI:145536)
motixafortide acetate (CHEBI:229224) has role antineoplastic agent (CHEBI:35610)
motixafortide acetate (CHEBI:229224) has role apoptosis inducer (CHEBI:68495)
motixafortide acetate (CHEBI:229224) has role C-X-C chemokine receptor type 4 antagonist (CHEBI:145438)
motixafortide acetate (CHEBI:229224) is a acetate salt (CHEBI:59230)
IUPAC Name 
(3S,6S,9S,12R,17R,20S,23S,26S,29R,34aS)-26,29-bis(4-aminobutyl)-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-17-{[(2S)-2-{[(2S)-5-carbamimidamido-2-{[(2S)-5-carbamimidamido-2-(4-fluorobenzamido)pentanoyl]amino}pentanoyl]amino}-3-(naphthalen-2-yl)propanoyl]amino}-6-(3-carbamimidamidopropyl)-9,23-bis[3-(carbamoylamino)propyl]-3,20-bis(4-hydroxybenzyl)-1,4,7,10,18,21,24,27,30-nonaoxotriacontahydro-1H,16H-pyrrolo[2,1-p][1,2,5,8,11,14,17,20,23,26,29]dithianonaazacyclodotriacontine-12-carboxamide acetate (1:6) (non-preferred name)
Synonyms  Source
TF-14016 acetateDrugBank
BL-8040 acetateDrugBank
N-(4-fluoro-benzoyl)-L-arginyl-L-arginyl-[L-3- (naphthyl)alanyl]-L-cysteinyl-L-tyrosyl5-L-citrullinyl-L-lysyl-D-lysyl-L-prolyl-L-tyrosyl10- L-arginyl-L-citrullinyl-L-cysteinyl-L-arginineamide, cyclic (4-13)-disulfide, acetate saltChEBI
Brand Name  Source
AphexdaKEGG DRUG
Manual XrefsDatabases
D12282KEGG DRUG
DBSALT003444DrugBank
Registry NumbersSources
CAS:2639893-42-6KEGG DRUG
Citations