Name: Balixafortide
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214314922
Cas No:1051366-32-5
常用名:Balixafortide
别名:POL6326
IUPAC:3-[(1R,4S,7S,10S,16R,22S,25S,28S,31S,34R,37S,40S,46R,49S,52S,55S)-10-(4-aminobutyl)-49-(2-aminoethyl)-52-(3-carbamimidamidopropyl)-37-(hydroxymethyl)-4,25,55-tris[(4-hydroxyphenyl)methyl]-28-[(1H-imidazol-5-yl)methyl]-31,40-dimethyl-2,5,8,11,17,23,26,29,32,35,38,41,47,50,53,56-hexadecaoxo-59,60-dithia-3,6,9,12,18,24,27,30,33,36,39,42,48,51,54,57-hexadecaazapentacyclo[32.23.4.0^{12,16}.0^{18,22}.0^{42,46}]henhexacontan-7-yl]propanamide
IUPAC:3-[(1R,4S,7S,10S,16R,22S,25S,28S,31S,34R,37S,40S,46R,49S,52S,55S)-10-(4-aminobutyl)-49-(2-aminoethyl)-52-(3-carbamimidamidopropyl)-37-(hydroxymethyl)-4,25,55-tris[(4-hydroxyphenyl)methyl]-28-[(1H-imidazol-5-yl)methyl]-31,40-dimethyl-2,5,8,11,17,23,26,29,32,35,38,41,47,50,53,56-hexadecaoxo-59,60-dithia-3,6,9,12,18,24,27,30,33,36,39,42,48,51,54,57-hexadecaazapentacyclo[32.23.4.0^{12,16}.0^{18,22}.0^{42,46}]henhexacontan-7-yl]propanamide
InChI key:MKXOUIKTXREBLX-NDKBASPVSA-N

分子式:C84H118N24O21S2
分子量:1864.14
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]12CCCN1C(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCN)NC2=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@]2([H])C(=O)N2CCC[C@@]2([H])C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](C)C(=O)N1
SMILES:[H][C@]12CCCN1C(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCN)NC2=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@]2([H])C(=O)N2CCC[C@@]2([H])C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](C)C(=O)N1

Balixafortide (POL6326) is a potent, selective, well-tolerated peptidic CXCR4 antagonist with an IC50 < 10 nM and it is also a potent hematopoietic stem and progenitor cell (HSPC) mobilizing agent. Anti-cancer effects[1][2]. Balixafortide blocks β-arrestin recruitment and calcium flux with IC50s < 10 nM. Balixafortide shows 1000-fold selective for CXCR4 than a large panel of receptors including CXCR7.

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