TAK 044
TL;DR: TAK 044 (CAS 157380-72-8) is a chemical compound with molecular formula C45H51N9Na2O11S and molecular weight 971.32 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
disodium;2-[(2R,5S,8S,11S,14S,17R)-8-(carboxylatomethyl)-17-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-11-thiophen-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetate
Also Known As: TAK 044, disodium;2-[(2R,5S,8S,11S,14S,17R)-8-(carboxylatomethyl)-17-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-11-thiophen-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetate, Cyclo(D-alpha-aspartyl-3-((4-phenylpiperazin-1-yl)carbonyl)-L-alanyl-L-alpha-aspartyl-D-2-(2-thienyl)glycyl-L-leucyl-D-tryptophyl) disodium salt, Cyclo(4-oxo-4-(4-phenyl-1-piperazinyl)-L-2-aminobutanoyl-L-alpha-aspartyl-D-2-(2-thienyl)glycyl-L-leucyl-D-tryptophyl-D-alpha-aspartyl), disodium salt, Cyclo(L-alpha-aspartyl-(2R)-2-(2-thienyl)glycyl-L-leucyl-D tryptophyl-D-alpha-aspartyl-(alpha-S)-alpha-amino-gamma-oxo-4-phenyl-1-piperazinebutanoyl), disodium salt
| Molecular Formula | C45H51N9Na2O11S |
|---|---|
| Molecular Weight | 971.32 g/mol |
| LogP | -7.86 |
| Topological Polar Surface Area | 322.0 Ų |
| Hydrogen Bond Donors | 7 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 10 |
| Exact Mass | 971.3224 |
| Heavy Atoms | 68 |
| Complexity | 1780.0 |
Chemical Identifiers
| CAS Number | 157380-72-8 |
|---|---|
| SMILES | CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)C2=CC=CS2)CC(=O)[O-])CC(=O)N3CCN(CC3)C4=CC=CC=C4)CC(=O)[O-])CC5=CNC6=CC=CC=C65.[Na+].[Na+] |
| InChIKey | UWHBIISPHYTOGL-PFSAEEMXSA-L |
Product Overview
TAK 044 (CAS 157380-72-8), with molecular formula C45H51N9Na2O11S and molecular weight 971.32 g/mol. IUPAC: disodium;2-[(2R,5S,8S,11S,14S,17R)-8-(carboxylatomethyl)-17-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-11-thiophen-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetate.
Chemical Property Profile of TAK 044
Property Insights of TAK 044
The XLogP value of -7.86 indicates that TAK 044 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 322.0 Ų indicates high polarity, suggesting TAK 044 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, TAK 044 has 7 hydrogen bond donor(s) and 13 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of TAK 044?
The CAS number of TAK 044 is 157380-72-8.
What is the molecular formula of TAK 044?
The molecular formula of TAK 044 is C45H51N9Na2O11S.
What is the molecular weight of TAK 044?
The molecular weight of TAK 044 is 971.32 g/mol.
Where can I buy TAK 044?
You can request a quote for TAK 044 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for TAK 044?
Yes, KEHONG BIO provides custom synthesis services for TAK 044 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.