A1ASC

8-(3,4-dihydroquinoline-1(2H)-carbonyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-4-propyl-2H-1-benzopyran-2-one

Created:	2024-05-15
Last modified:	2025-06-25

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2 entries where A1ASC is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	71
Chiral Atom Count	0
Bond Count	75
Aromatic Bond Count	12

2D diagram of A1ASC

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Chemical Component Summary
Name	8-(3,4-dihydroquinoline-1(2H)-carbonyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-4-propyl-2H-1-benzopyran-2-one
Synonyms	topobexin
Systematic Name (OpenEye OEToolkits)	8-(3,4-dihydro-2~{H}-quinolin-1-ylcarbonyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-4-propyl-chromen-2-one
Formula	C₂₉ H₃₅ N₃ O₄
Molecular Weight	489.606
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN1CCN(CC1)CCOc1ccc2c(OC(=O)C=C2CCC)c1C(=O)N1CCCc2ccccc21
SMILES	CACTVS	3.385	CCCC1=CC(=O)Oc2c1ccc(OCCN3CCN(C)CC3)c2C(=O)N4CCCc5ccccc45
SMILES	OpenEye OEToolkits	2.0.7	CCCC1=CC(=O)Oc2c1ccc(c2C(=O)N3CCCc4c3cccc4)OCCN5CCN(CC5)C
Canonical SMILES	CACTVS	3.385	CCCC1=CC(=O)Oc2c1ccc(OCCN3CCN(C)CC3)c2C(=O)N4CCCc5ccccc45
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCCC1=CC(=O)Oc2c1ccc(c2C(=O)N3CCCc4c3cccc4)OCCN5CCN(CC5)C
InChI	InChI	1.06	InChI=1S/C29H35N3O4/c1-3-7-22-20-26(33)36-28-23(22)11-12-25(35-19-18-31-16-14-30(2)15-17-31)27(28)29(34)32-13-6-9-21-8-4-5-10-24(21)32/h4-5,8,10-12,20H,3,6-7,9,13-19H2,1-2H3
InChIKey	InChI	1.06	LNTXOIHSBUUKNJ-UHFFFAOYSA-N

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.