CHEBI:229224 - motixafortide acetate

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ChEBI Name motixafortide acetate
ChEBI ID CHEBI:229224
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C97H144FN33O19S2.C2H4O2.C2H4O2.C2H4O2.C2H4O2.C2H4O2.C2H4O2
Net Charge 0
Average Mass 2519.860
Monoisotopic Mass 2518.20095
InChI InChI=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
InChIKey GMUZYOKQKWMETH-MEMSBXIYSA-N
SMILES CC(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](CC1=CC=C(O)C=C1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC2=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](CC1=CC2=C(C=CC=C2)C=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C1=CC=C(F)C=C1
Roles Classification
Biological Role(s): C-X-C chemokine receptor type 4 antagonist
An antogonist that blocks C-X-C chemokine receptor type 4 (CXCR-4).
apoptosis inducer
Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms.
Application(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Sources
BL-8040 acetate DrugBank
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 salt ChEBI
TF-14016 acetate DrugBank
Brand Name Source
Aphexda KEGG DRUG
Manual Xrefs Databases
D12282 KEGG DRUG
DBSALT003444 DrugBank
View more database links
Registry Number Type Source
2639893-42-6 CAS Registry Number KEGG DRUG
Citations Waiting for Citations Types Sources
37862457 PubMed citation Europe PMC
37996648 PubMed citation Europe PMC
Last Modified
17 January 2024
General Comment
2024-01-17 Structure shown is drawn based on FDA prescribing information (https://www.accessdata.fda.gov/drugsatfda_docs/label/2023/217159s000lbl.pdf). Motixafortide is present as a salt with 4 to 8.5 molar equivalents of acetate hence the structure shown may not be a true representative of the salt form.