Drug Information
Drug General Information | Top | |||
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Drug ID |
D0Y3OX
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Former ID |
DNC007868
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Drug Name |
TN-14003
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Synonyms |
UNII-1TW3FT746I; 1TW3FT746I; TN14003; BDBM194584; US9205085, MSX-207; H-Arg-Arg-Nal-Cys-Tyr-Cit-Lys-DLys-Pro-Tyr-Arg-Cit-Cys-Arg-NH2; L-Argininamide, L-arginyl-L-arginyl-3-(2-naphthalenyl)-L-alanyl-L-cysteinyl-L-tyrosyl-N5-(aminocarbonyl)-L-ornithyl-L-lysyl-D-lysyl-L-prolyl-L-tyrosyl-L-arginyl-N5-(aminocarbonyl)-L-ornithyl-L-cysteinyl-, cyclic (4->13)-disulfide
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Indication | Acute lymphoblastic leukaemia [ICD-11: 2A85; ICD-10: C85.1, C88.7] | Investigative | [1] | |
Structure |
Download2D MOL |
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Formula |
C90H141N33O18S2
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Canonical SMILES |
C1CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C1)CCCCN)CCCCN)CCCNC(=O)N)CC3=CC=C(C=C3)O)NC(=O)C(CC4=CC5=CC=CC=C5C=C4)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)N)C(=O)NC(CCCNC(=N)N)C(=O)N)CCCNC(=O)N)CCCNC(=N)N)CC6=CC=C(C=C6)O
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InChI |
1S/C90H141N33O18S2/c91-35-5-3-17-59-75(130)117-64(18-4-6-36-92)84(139)123-43-13-24-70(123)83(138)120-66(46-51-28-33-56(125)34-29-51)79(134)116-61(21-10-40-108-88(101)102)74(129)114-63(23-12-42-110-90(104)141)77(132)121-68(81(136)111-58(71(94)126)19-8-38-106-86(97)98)48-142-143-49-69(82(137)119-65(45-50-26-31-55(124)32-27-50)78(133)115-62(73(128)113-59)22-11-41-109-89(103)140)122-80(135)67(47-52-25-30-53-14-1-2-15-54(53)44-52)118-76(131)60(20-9-39-107-87(99)100)112-72(127)57(93)16-7-37-105-85(95)96/h1-2,14-15,25-34,44,57-70,124-125H,3-13,16-24,35-43,45-49,91-93H2,(H2,94,126)(H,111,136)(H,112,127)(H,113,128)(H,114,129)(H,115,133)(H,116,134)(H,117,130)(H,118,131)(H,119,137)(H,120,138)(H,121,132)(H,122,135)(H4,95,96,105)(H4,97,98,106)(H4,99,100,107)(H4,101,102,108)(H3,103,109,140)(H3,104,110,141)/t57-,58-,59-,60-,61-,62-,63-,64+,65-,66-,67-,68-,69-,70-/m0/s1
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InChIKey |
DGQKRQOCJFODHN-OIHVMPBRSA-N
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CAS Number |
CAS 368874-31-1
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PubChem Compound ID |
Target and Pathway | Top | |||
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Target(s) | C-X-C chemokine receptor type 4 (CXCR4) | Target Info | Inhibitor | [1] |
KEGG Pathway | Cytokine-cytokine receptor interaction | |||
Chemokine signaling pathway | ||||
Endocytosis | ||||
Axon guidance | ||||
Leukocyte transendothelial migration | ||||
Intestinal immune network for IgA production | ||||
Pathways in cancer | ||||
NetPath Pathway | IL2 Signaling Pathway | |||
IL4 Signaling Pathway | ||||
Leptin Signaling Pathway | ||||
Panther Pathway | Axon guidance mediated by Slit/Robo | |||
Inflammation mediated by chemokine and cytokine signaling pathway | ||||
Pathway Interaction Database | S1P3 pathway | |||
CXCR4-mediated signaling events | ||||
Syndecan-4-mediated signaling events | ||||
HIF-1-alpha transcription factor network | ||||
Ephrin B reverse signaling | ||||
Reactome | Binding and entry of HIV virion | |||
Chemokine receptors bind chemokines | ||||
G alpha (i) signalling events | ||||
WikiPathways | GPCRs, Class A Rhodopsin-like | |||
Hematopoietic Stem Cell Differentiation | ||||
HIV Life Cycle | ||||
Cardiac Progenitor Differentiation | ||||
Peptide GPCRs | ||||
GPCR ligand binding | ||||
GPCR downstream signaling |
References | Top | |||
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REF 1 | Discovery of small molecule CXCR4 antagonists. J Med Chem. 2007 Nov 15;50(23):5655-64. |
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