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Chemical structure of ABBV-467

GC73269

ABBV-467

Also known as (11R,20R)-23,26-dichloro-14-[[2-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]phenyl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid

ABBV-467 is a selective MCL-1 inhibitor (Ki: ＜0·01 nM)

ChemicalCAS2287186-66-5MW1037.98FormulaC53H51Cl2FN6O9S
CAS number
2287186-66-5
Molecular weight
1037.98
Formula
C53H51Cl2FN6O9S
Solubility
DMSO ： 125 mg/mL (120·43 mM; Need ultrasonic)
InChIKey
BOMNURVTAHAEBQ-JOVQOBAQSA-N
Catalogue number
GC73269
Brand
GLPBIO
Computed properties PubChem CID 137517954 · XLogP 7.1 · TPSA 188 Ų · H-bond donors 1
XLogP
7.1
TPSA
188 Ų
H-bond donors
1
H-bond acceptors
17
Rotatable bonds
11
Heavy atoms
72

SMILES CC1=C2C(=C(C(=C1Cl)O[C@@H](COC3=CC(=C(C=C3)OCC4=NC(=NC=C4)C5=CC=C(C=C5)OC[C@@H]6COCCO6)C[C@@H](OC7=C8C2=C(SC8=NC=N7)C9=CC=C(C=C9)F)C(=O)O)CN1CCN(CC1)C)Cl)C

Computed descriptors from PubChem (CID 137517954), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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