TN-14003

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C90H141N33O18S2
Molecular Weight	2037.423
Optical Activity	UNSPECIFIED
Defined Stereocenters	14 / 14
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

NCCCC[C@@H]1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CC2=CC=C(O)C=C2)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](CC3=CC=C(O)C=C3)NC(=O)[C@@H]4CCCN4C(=O)[C@@H](CCCCN)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](CC5=CC=C6C=CC=CC6=C5)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N

InChI

InChIKey=DGQKRQOCJFODHN-OIHVMPBRSA-N

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

HIDE SMILES / InChI

Molecular Formula	C90H141N33O18S2
Molecular Weight	2037.423
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	14 / 14
E/Z Centers	6
Optical Activity	UNSPECIFIED

Approval Year

PubMed

Title	Date	PubMed
Enhancement of the T140-based pharmacophores leads to the development of more potent and bio-stable CXCR4 antagonists.	2003-11-07	14649897
Synthesis of potent CXCR4 inhibitors possessing low cytotoxicity and improved biostability based on T140 derivatives.	2003-11-07	14649896
Development of specific CXCR4 inhibitors possessing high selectivity indexes as well as complete stability in serum based on an anti-HIV peptide T140.	2001-07-23	11459656

Substance Class	Chemical Created by `admin` on `Mon Mar 31 23:46:01 GMT 2025` Edited by `admin` on `Mon Mar 31 23:46:01 GMT 2025`
Record UNII	1TW3FT746I
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

TN-14003

Common Name

English

TN14003

Preferred Name

English

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

Systematic Name

English

Code System Code Type Description

PUBCHEM

16130647

Created by admin on Mon Mar 31 23:46:01 GMT 2025 , Edited by admin on Mon Mar 31 23:46:01 GMT 2025

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FDA UNII

1TW3FT746I

Created by admin on Mon Mar 31 23:46:01 GMT 2025 , Edited by admin on Mon Mar 31 23:46:01 GMT 2025

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CHEBI

145536

Created by admin on Mon Mar 31 23:46:01 GMT 2025 , Edited by admin on Mon Mar 31 23:46:01 GMT 2025

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CAS

368874-31-1

Created by admin on Mon Mar 31 23:46:01 GMT 2025 , Edited by admin on Mon Mar 31 23:46:01 GMT 2025

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