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Chemical structure of BKT140

GC17526

BKT140

Also known as (3S,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-15-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[(4-fluorobenzoyl)amino]pentanoyl]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-9,23-bis[3-(carbamoylamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-20-carboxamide

BKT140 (BKT140 4-fluorobenzoyl) is a novel CXCR4 antagonist with an IC50 vakue of ~1 nM

ChemicalCAS664334-36-5MW2159.52FormulaC97H144FN33O19S2
CAS number
664334-36-5
Molecular weight
2159.52
Formula
C97H144FN33O19S2
Solubility
≥ 216mg/mL in DMSO
InChIKey
JJVZSYKFCOBILL-MKMRYRNGSA-N
Catalogue number
GC17526
Brand
GLPBIO
Computed properties PubChem CID 91865076 · XLogP -2.9 · TPSA 943 Ų · H-bond donors 34
XLogP
-2.9
TPSA
943 Ų
H-bond donors
34
H-bond acceptors
28
Rotatable bonds
53
Heavy atoms
152

SMILES C1C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2C1)CCCCN)CCCCN)CCCNC(=O)N)CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CC5=CC=CC=C5C=C4)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C6=CC=C(C=C6)F)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)CCCNC(=O)N)CCCNC(=N)N)CC7=CC=C(C=C7)O

Computed descriptors from PubChem (CID 91865076), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

Ordering in Israel

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