CTCE-9908

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C86H147N27O23
Molecular Weight	1927.2545
Optical Activity	UNSPECIFIED
Defined Stereocenters	15 / 15
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)CCCCN)C(C)C)C(N)=O

InChI

InChIKey=VUYRSKROGTWHDC-HZGLMRDYSA-N

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

HIDE SMILES / InChI

Molecular Formula	C86H147N27O23
Molecular Weight	1927.2545
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	15 / 15
E/Z Centers	9
Optical Activity	UNSPECIFIED

Description
Sources: https://www.ncbi.nlm.nih.gov/pubmed/19482312 | https://www.ncbi.nlm.nih.gov/pubmed/19588526 | https://www.ncbi.nlm.nih.gov/pubmed/23117118

CTCE-9908 is an anticancer agent that inhibits CXCR4. The CXCR4 receptor is present on most human tumors cells, including lung, breast, prostate, colon, ovarian, bone, brain, and skin cancer, and a high level of the receptor is related to low survival rate. The peptide analog of CXCL12, CTCE-9908 was designed to block ligand binding to the CXCR4 receptor. CTCE-9908 has been shown to effectively inhibit primary tumor growth, and reduce metastases in several types of cancer. CTCE-9908 was shown to be well tolerated.

Approval Year

PubMed

Title	Date	PubMed
Design, synthesis, and functionalization of dimeric peptides targeting chemokine receptor CXCR4.	2011 Nov 10	21905730

Substance Class	Chemical Created by `admin` on `Fri Dec 15 21:49:44 UTC 2023` Edited by `admin` on `Fri Dec 15 21:49:44 UTC 2023`
Record UNII	NF0BX95A31
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

CTCE-9908

Code

English

PTX-9908 FREE BASE

Code

English

CTCE 9908

Code

English

L-LYSINAMIDE, N2,N6-BIS(L-LYSYLGLYCYL-L-VALYL-L-SERYL-L-LEUCYL-L-SERYL-L-TYROSYL-L-ARGINYL)-

Common Name

English

Classification Tree Code System Code

FDA ORPHAN DRUG

182403