Balixafortide
3-[(1R,4S,7S,10S,16S,22R,25S,28S,31S,34R,37S,40S,43S,46R,52S,55S)-25-(4-aminobutyl)-43-(2-aminoethyl)-40-(3-carbamimidamidopropyl)-55-(hydroxymethyl)-10,31,37-tris[(4-hydroxyphenyl)methyl]-7-(1H-imidazol-5-ylmethyl)-4,52-dimethyl-3,8,11,17,23,26,29,32,35,38,39,42,45,51,54,57-hexadecaoxo-59,60-dithia-2,5,6,9,12,18,24,27,30,33,36,41,44,50,53,56-hexadecazapentacyclo[32.23.4.012,16.018,22.046,50]henhexacontan-28-yl]propanamide
Molecular Identity
Balixafortide
3-[(1R,4S,7S,10S,16S,22R,25S,28S,31S,34R,37S,40S,43S,46R,52S,55S)-25-(4-aminobutyl)-43-(2-aminoethyl)-40-(3-carbamimidamidopropyl)-55-(hydroxymethyl)-10,31,37-tris[(4-hydroxyphenyl)methyl]-7-(1H-imidazol-5-ylmethyl)-4,52-dimethyl-3,8,11,17,23,26,29,32,35,38,39,42,45,51,54,57-hexadecaoxo-59,60-dithia-2,5,6,9,12,18,24,27,30,33,36,41,44,50,53,56-hexadecazapentacyclo[32.23.4.012,16.018,22.046,50]henhexacontan-28-yl]propanamide
PubChem CID: 138752609
2D Structure
Properties
C84H118N24O21S2
Molecular Formula
1864.10
Molecular Weight
g/mol
1862.8345
Exact Mass
Da
-3.5
XLogP
Drug-like (Lipinski: < 5)
756
TPSA
May have limited oral absorption
24
H-Bond Donors
29
H-Bond Acceptors
3970
Complexity
SMILES
Canonical SMILES
SMILES: CC1C(=O)NC2CSSCC(C(=O)NC(C(=O)C(=O)C(NC(=O)C(NC(=O)C3CCCN3C(=O)C(NC(=O)C(NC2=O)CO)C)CCN)CCCNC(=N)N)CC4=CC=C(C=C4)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C5CCCN5C(=O)C6CCCN6C(=O)C(NC(=O)C(NN1)CC7=CN=CN7)CC8=CC=C(C=C8)O)CCCCN)CCC(=O)N)CC9=CC=C(C=C9)OIsomeric SMILES
SMILES: C[C@H]1C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]3CCCN3C(=O)[C@@H](NC(=O)[C@@H](NC2=O)CO)C)CCN)CCCNC(=N)N)CC4=CC=C(C=C4)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]5CCCN5C(=O)[C@@H]6CCCN6C(=O)[C@@H](NC(=O)[C@@H](NN1)CC7=CN=CN7)CC8=CC=C(C=C8)O)CCCCN)CCC(=O)N)CC9=CC=C(C=C9)OSynonyms(20)
POL6326PRC974M49BPOL-6326Cyclo(L-alanyl-L-cysteinyl-L-seryl-L-alanyl-D-prolyl-(2S)-2,4-diaminobutanoyl-L-arginyl-L-tyrosyl-L-cysteinyl-L-tyrosyl-L-glutaminyl-L-lysyl-D-prolyl-L-prolyl-L-tyrosyl-L-histidyl), cyclic (2->9)-disulfideAla-cys-ser-ala-pro-arg-tyr-cys-tyr-gln-lys-pro-pro-tyr-his cyclic (2->9)-disulfidebalixafortidumRefChem:5608861051366-32-5balixafortidabalixafortideBalixafortide [INN]Balixafortide [USAN]Balixafortide(POL6326)Balixafortide [USAN:INN]UNII-PRC974M49B
Data from PubChem (NCBI)
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