Non-peptidic Macrocycle Database

MC-4673

Name
Unique ID		MC-4673
Original ID		1 (Park et al., 2024)
Common Name
Structure Representations
InchiKey		JUDXKNZMKCCTSY-UHFFFAOYSA-N
Isomeric SMILES		CC(C)C[C@H](NC(=O)[C@@H]1COCCCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N1)C(=O)[C@@]1(C)CO1
SMILES (Ring)		C1CCCOCCNCCNCCNCC1
Permeability
Assay		Caco-2
Endpoint		P_app AB+Inh.
Value		0.253 ± 0.015
Unit		10^-6 cm/s
Standardized Value		-6.60
Molecule Descriptors
MW (Da)	508.62	NRotB	6
HBA	7	Kier Index (Φ)	9.84
HBD	3	AR	0.56
cLogP	0.06	Fsp³	0.80
TPSA (Å²)	146.44	MRS	16
Unique ID: ID for each unique molecule in this dataset; Original ID: The name or ID in original source; Standaridized value: Logarithmic values for permeability values (unit 10^-6 cm/s), original data with sign '<' or '>' were removed during data standardization
Abbreviations: MW (Da): Molecular Weight; HBA: Hydrogen bond acceptor; HBD: Hydrogen bond donor; cLogP: Calculated lipophilicity; TPSA: Topological polar surface area; NRotB: Number of rotatable bonds; Φ: Kier flexibility Index: Fsp³: fraction of sp³ carbon atoms; MRS: macrocyclic ring size; AR: Amide ratio;

Select	Name	Structure	MW(Da)	HBA	HBD	cLogP	TPSA(Å²)	Kier Index (Φ)
	MC-4673		508.62	7	3	0.06	146.44	9.84

Name	Assay	Endpoint	Value	Unit	Standardized Value	Source
MC-4673	Caco-2	ER	21.7±11.0		21.70	(Park et al., 2024)
MC-4673	Caco-2	ER+	1.45±0.21		1.45	(Park et al., 2024)
MC-4673	Caco-2	ER+	27.7±0.3		27.70	(Park et al., 2024)
MC-4673	Caco-2	Papp AB	0.454 ± 0.382	10^-6 cm/s	-6.34	(Park et al., 2024)
MC-4673	Caco-2	Papp BA	7.25 ± 1.63	10^-6 cm/s	-5.14	(Park et al., 2024)
MC-4673	Caco-2	Papp AB+Inh.	0.755 ± 0.009	10^-6 cm/s	-6.12	(Park et al., 2024)
MC-4673	Caco-2	Papp BA+Inh.	1.09 ± 0.15	10^-6 cm/s	-5.96	(Park et al., 2024)
MC-4673	Caco-2	Papp BA+Inh.	7.02 ± 0.42	10^-6 cm/s	-5.15	(Park et al., 2024)

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