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CHEBI:758453 - balixafortide
| Formula | C84H118N24O21S2 |
| Net Charge | 0 |
| Average Mass | 1864.149 |
| Monoisotopic Mass | 1862.83448 |
| SMILES | C[C@@H]1NC(=O)[C@H](Cc2cncn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2 |
| InChI | InChI=1S/C84H118N24O21S2/c1-44-68(114)104-62-41-130-131-42-63(105-75(121)58(36-47-16-22-51(111)23-17-47)99-69(115)53(10-5-31-91-84(88)89)95-71(117)55(28-30-86)97-79(125)64-11-6-32-106(64)81(127)45(2)94-76(122)61(40-109)103-78(62)124)77(123)100-57(35-46-14-20-50(110)21-15-46)73(119)96-54(26-27-67(87)113)70(116)98-56(9-3-4-29-85)82(128)108-34-8-13-66(108)83(129)107-33-7-12-65(107)80(126)102-59(37-48-18-24-52(112)25-19-48)74(120)101-60(72(118)93-44)38-49-39-90-43-92-49/h14-25,39,43-45,53-66,109-112H,3-13,26-38,40-42,85-86H2,1-2H3,(H2,87,113)(H,90,92)(H,93,118)(H,94,122)(H,95,117)(H,96,119)(H,97,125)(H,98,116)(H,99,115)(H,100,123)(H,101,120)(H,102,126)(H,103,124)(H,104,114)(H,105,121)(H4,88,89,91)/t44-,45-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64+,65-,66+/m0/s1 |
| InChIKey | MKXOUIKTXREBLX-NDKBASPVSA-N |
| Roles Classification |
|---|
| Chemical Role: | Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid). |
| Applications: | cardiovascular drug A drug that affects the rate or intensity of cardiac contraction, blood vessel diameter or blood volume. antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| balixafortide (CHEBI:758453) has role antineoplastic agent (CHEBI:35610) |
| balixafortide (CHEBI:758453) has role cardiovascular drug (CHEBI:35554) |
| balixafortide (CHEBI:758453) is a oligopeptide (CHEBI:25676) |
| INNs | Source |
|---|---|
| balixafortida | WHO MedNet |
| balixafortide | WHO MedNet |
| Synonyms | Source |
|---|---|
| POL-6326 | ChEMBL |
| POL6326 | ChEMBL |