Drug Libraray

DRACPC ID DRACPC0033

Active Ingredients CTCE-9908

Description A stromal cell-derived factor 1 (SDF-1; CXCL12) analog and inhibitor of C-X-C chemokine receptor type 4 (CXCR4), with potential antineoplastic activity. Upon administration, PTX-9908 selectively targets and binds to CXCR4, thereby preventing the binding of CXCR4 to its ligand SDF-1. This inhibits receptor activation and results in decreased proliferation and migration of CXCR4-overexpressing tumor cells. The G protein-coupled receptor CXCR4, which is overexpressed in several tumor cell types, promotes tumor angiogenesis, tumor cell proliferation, survival, invasion and metastasis. SDF-1, a major chemotactic factor, plays a key role in mediating cell trafficking via selective binding to CXCR4.

Synonyms SDF-1 Receptor Antagonist PTX-9908; CXCR4 Antagonist CTCE-9908; PTX 9908; PTX-9908; SDF-1 Analog PTX-9908; CTCE-9908

Type Small Molecule

Disease Cancer/Tumor

Classification

CXCR4 antagonist Peptide and derivative

Molecular Formula C86H147N27O23

Molecular Weight 1927.3

Active Sequence KGVSLSYRXRYSLSVGK

Sequence Length 17

Modification X=Lys-NH2

Structure

Show IUPAC/InChI/SMILES

IUPAC Name (2S)-2,6-diamino-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(5S)-6-amino-5-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-6-oxohexyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide

InChI InChI=1S/C86H147N27O23/c1-45(2)35-58(104-81(133)64(43-116)110-83(135)68(47(5)6)112-66(120)39-99-71(123)53(89)17-9-12-30-87)75(127)108-62(41-114)79(131)106-60(37-49-22-26-51(118)27-23-49)77(129)102-56(20-15-33-97-85(92)93)73(125)96-32-14-11-19-55(70(91)122)101-74(126)57(21-16-34-98-86(94)95)103-78(130)61(38-50-24-28-52(119)29-25-50)107-80(132)63(42-115)109-76(128)59(36-46(3)4)105-82(134)65(44-117)111-84(136)69(48(7)8)113-67(121)40-100-72(124)54(90)18-10-13-31-88/h22-29,45-48,53-65,68-69,114-119H,9-21,30-44,87-90H2,1-8H3,(H2,91,122)(H,96,125)(H,99,123)(H,100,124)(H,101,126)(H,102,129)(H,103,130)(H,104,133)(H,105,134)(H,106,131)(H,107,132)(H,108,127)(H,109,128)(H,110,135)(H,111,136)(H,112,120)(H,113,121)(H4,92,93,97)(H4,94,95,98)/t53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,68-,69-/m0/s1

InChI_Key VUYRSKROGTWHDC-HZGLMRDYSA-N

SMILES OC(C=C1)=CC=C1C[C@H](NC([C@H](CO)NC([C@H](CC(C)C)NC([C@H](CO)NC([C@H](C(C)C)NC(CNC([C@@H](N)CCCCN)=O)=O)=O)=O)=O)=O)C(N[C@@H](CCCNC(N)=N)C(N[C@H](C(N)=O)CCCCNC([C@H](CCCNC(N)=N)NC([C@@H](NC([C@H](CO)NC([C@H](CC(C)C)NC([C@H](CO)NC([C@H](C(C)C)NC(CNC([C@@H](N)CCCCN)=O)=O)=O)=O)=O)=O)CC2=CC=C(O)C=C2)=O)=O)=O)=O

PubChem CID 16186350

DrugBank Accession Number DB05625

NCI Thesaurus Code C170746

UNII NF0BX95A31 GSRS

CAS 1030384-98-5

Drug indication
Investigated for use/treatment in cancer/tumors (unspecified), lung cancer, and sarcoma.

The drug is not approved.

ClinicalTrials.gov Identifier	Title	Condition or disease	Phase	Purpose
NCT03812874	Phase I/II Study of PTX-9908 Injection as an Inhibitor of Cancer Progression in Patients With Non-resectable Hepatocellular Carcinoma Following Transarterial Chemoembolization Treatment	Carcinoma, Hepatocellular	Phase 1/2	Treatment

More clinical information is obtained from ClinicalTrials.gov.