Pentixafor (CHEM141569)
| Record Information | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | ||||||||
| Creation Date | 2026-05-14 20:50:53 UTC | ||||||||
| Update Date | 2026-08-23 03:10:39 UTC | ||||||||
| Accession Number | CHEM141569 | ||||||||
| Identification | |||||||||
| Common Name | Pentixafor | ||||||||
| Class | Small Molecule | ||||||||
| Description | Pentixafor belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. It has the formula C60H80N14O14. With an average molecular weight of 1,221 g/mol, Pentixafor is a heavy molecule. | ||||||||
| Contaminant Sources | Not Available | ||||||||
| Contaminant Type | Not Available | ||||||||
| Chemical Structure |  | ||||||||
| Synonyms | Not Available | ||||||||
| Chemical Formula | C60H80N14O14 | ||||||||
| Average Molecular Mass | 1221.384 g/mol | ||||||||
| Monoisotopic Mass | 1220.598 g/mol | ||||||||
| CAS Registry Number | 1341207-62-2 | ||||||||
| IUPAC Name | 2-[4,7-bis(carboxymethyl)-10-[2-[[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid | ||||||||
| Traditional Name | Not Available | ||||||||
| SMILES | CN1[C@H](CCCNC(=O)C2=CC=C(CNC(=O)CN3CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC3)C=C2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC2=CC3=CC=CC=C3C=C2)C(=O)NCC(=O)N[C@H](CC2=CC=C(O)C=C2)C1=O | ||||||||
| InChI Identifier | InChI=1S/C60H80N14O14/c1-70-49(9-5-20-63-55(84)43-16-10-40(11-17-43)33-65-51(77)35-71-22-24-72(36-52(78)79)26-28-74(38-54(82)83)29-27-73(25-23-71)37-53(80)81)58(87)68-46(8-4-21-64-60(61)62)57(86)69-47(32-41-12-15-42-6-2-3-7-44(42)30-41)56(85)66-34-50(76)67-48(59(70)88)31-39-13-18-45(75)19-14-39/h2-3,6-7,10-19,30,46-49,75H,4-5,8-9,20-29,31-38H2,1H3,(H,63,84)(H,65,77)(H,66,85)(H,67,76)(H,68,87)(H,69,86)(H,78,79)(H,80,81)(H,82,83)(H4,61,62,64)/t46-,47-,48+,49+/m1/s1 | ||||||||
| InChI Key | OSUJVKAXNLHVRB-HUMWUIFSSA-N | ||||||||
| Chemical Taxonomy | |||||||||
| Classification | Not classified | ||||||||
| Biological Properties | |||||||||
| Status | Detected and Not Quantified | ||||||||
| Origin | Not Available | ||||||||
| Cellular Locations | Not Available | ||||||||
| Biofluid Locations | Not Available | ||||||||
| Tissue Locations | Not Available | ||||||||
| Pathways | Not Available | ||||||||
| Applications | Not Available | ||||||||
| Biological Roles | Not Available | ||||||||
| Chemical Roles | Not Available | ||||||||
| Physical Properties | |||||||||
| State | Not Available | ||||||||
| Appearance | Not Available | ||||||||
| Experimental Properties |
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| Predicted Properties | Not Available | ||||||||
| Spectra | |||||||||
| Spectra |
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| Toxicity Profile | |||||||||
| Route of Exposure | Not Available | ||||||||
| Mechanism of Toxicity | Not Available | ||||||||
| Metabolism | Not Available | ||||||||
| Toxicity Values | Not Available | ||||||||
| Lethal Dose | Not Available | ||||||||
| Carcinogenicity (IARC Classification) | Not Available | ||||||||
| Uses/Sources | Not Available | ||||||||
| Minimum Risk Level | Not Available | ||||||||
| Health Effects | Not Available | ||||||||
| Symptoms | Not Available | ||||||||
| Treatment | Not Available | ||||||||
| Concentrations | |||||||||
| Not Available | |||||||||
| External Links | |||||||||
| Identifiers | Not Available | ||||||||
| References | |||||||||
| Synthesis Reference | Not Available | ||||||||
| MSDS | Not Available | ||||||||
| General References | Not Available | ||||||||
