Non-peptidic Macrocycle Database

MC-4674

Name
Unique ID		MC-4674
Original ID		2 (Park et al., 2024)
Common Name
Structure Representations
InchiKey		FQXFPJCBQXLSMF-UHFFFAOYSA-N
Isomeric SMILES		CC(C)C[C@H](NC(=O)[C@@H]1COCCCCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N1)C(=O)[C@@]1(C)CO1
SMILES (Ring)		C1CCCNCCNCCNCCOCCC1
Permeability
Assay		Caco-2
Endpoint		P_app BA+Inh.
Value		7.42 ± 0.30
Unit		10^-6 cm/s
Standardized Value		-5.13
Molecule Descriptors
MW (Da)	522.64	NRotB	6
HBA	7	Kier Index (Φ)	10.45
HBD	3	AR	0.53
cLogP	0.45	Fsp³	0.81
TPSA (Å²)	146.44	MRS	17
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-4674		522.64	7	3	0.45	146.44	10.45

Name	Assay	Endpoint	Value	Unit	Standardized Value	Source
MC-4674	Caco-2	ER	22.2±3.3		22.20	(Park et al., 2024)
MC-4674	Caco-2	ER+	1.35±0.07		1.35	(Park et al., 2024)
MC-4674	Caco-2	ER+	19.4±1.6		19.40	(Park et al., 2024)
MC-4674	Caco-2	Papp AB	0.390 ± 0.007	10^-6 cm/s	-6.41	(Park et al., 2024)
MC-4674	Caco-2	Papp BA	8.64 ± 1.13	10^-6 cm/s	-5.06	(Park et al., 2024)
MC-4674	Caco-2	Papp AB+Inh.	1.335 ± 0.036	10^-6 cm/s	-5.87	(Park et al., 2024)
MC-4674	Caco-2	Papp BA+Inh.	1.80 ± 0.09	10^-6 cm/s	-5.74	(Park et al., 2024)
MC-4674	Caco-2	Papp AB+Inh.	0.384 ± 0.024	10^-6 cm/s	-6.42	(Park et al., 2024)

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