A1H3T

Acebilustat

Created:	2024-02-06
Last modified:	2024-11-11

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1 entries where A1H3T is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	63
Chiral Atom Count	2
Bond Count	68
Aromatic Bond Count	23

2D diagram of A1H3T

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Chemical Component Summary
Name	Acebilustat
Synonyms	CTX-4430; 4-[[(1~{S},4~{S})-5-[[4-[4-(1,3-oxazol-2-yl)phenoxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid
Systematic Name (OpenEye OEToolkits)	4-[[(1~{S},4~{S})-5-[[4-[4-(1,3-oxazol-2-yl)phenoxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid
Formula	C₂₉ H₂₇ N₃ O₄
Molecular Weight	481.542
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC(=O)c1ccc(CN2C[CH]3C[CH]2CN3Cc4ccc(Oc5ccc(cc5)c6occn6)cc4)cc1
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CN2CC3CC2CN3Cc4ccc(cc4)Oc5ccc(cc5)c6ncco6)C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)c1ccc(CN2C[C@@H]3C[C@H]2CN3Cc4ccc(Oc5ccc(cc5)c6occn6)cc4)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CN2C[C@@H]3C[C@H]2CN3Cc4ccc(cc4)Oc5ccc(cc5)c6ncco6)C(=O)O
InChI	InChI	1.06	InChI=1S/C29H27N3O4/c33-29(34)23-5-1-20(2-6-23)16-31-18-25-15-24(31)19-32(25)17-21-3-9-26(10-4-21)36-27-11-7-22(8-12-27)28-30-13-14-35-28/h1-14,24-25H,15-19H2,(H,33,34)/t24-,25-/m0/s1
InChIKey	InChI	1.06	GERJIEKMNDGSCS-DQEYMECFSA-N

Drug Info: DrugBank

DrugBank ID	DB15385
Name	Acebilustat
Groups	investigational
Description	Acebilustat is under investigation in clinical trial NCT01748838 (Phase 1 Study Assessing the Safety and Tolerability of CTX-4430).
Synonyms	Acebilustat
Categories	Acids, Carbocyclic Aza Compounds Benzene Derivatives
CAS number	943764-99-6

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4297604
PubChem	68488178
ChEMBL	CHEMBL4297604

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.