Non-peptidic Macrocycle Database

MC-4680

Name
Unique ID		MC-4680
Original ID		8 (Park et al., 2024)
Common Name
Structure Representations
InchiKey		LMSYSGPLPOJUDD-UHFFFAOYSA-N
Isomeric SMILES		C[C@]1(C(=O)[C@H](CC2=CCCC2)NC(=O)[C@@H]2Cc3ccc(cc3)OCCCCCCCC(=O)N3CCC[C@H]3C(=O)N2)CO1
SMILES (Ring)		C1=CCCNCCNCCCCCCCCOC=C1
Permeability
Assay		Caco-2
Endpoint		P_app BA+Inh.
Value		1.67 ± 0.68
Unit		10^-6 cm/s
Standardized Value		-5.78
Molecule Descriptors
MW (Da)	579.74	NRotB	6
HBA	6	Kier Index (Φ)	9.98
HBD	2	AR	0.32
cLogP	3.95	Fsp³	0.73
TPSA (Å²)	117.34	MRS	19
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-4672		589.73	6	2	3.89	117.34	10.12
	MC-4680		579.74	6	2	3.95	117.34	9.98

Name	Assay	Endpoint	Value	Unit	Standardized Value	Source
MC-4680	Caco-2	ER	0.43±0.01		0.43	(Park et al., 2024)
MC-4680	Caco-2	ER+	0.35±0.15		0.35	(Park et al., 2024)
MC-4680	Caco-2	ER+	0.38±0.06		0.38	(Park et al., 2024)
MC-4680	Caco-2	Papp AB	2.44 ± 0.08	10^-6 cm/s	-5.61	(Park et al., 2024)
MC-4680	Caco-2	Papp BA	1.05 ± 0.03	10^-6 cm/s	-5.98	(Park et al., 2024)
MC-4680	Caco-2	Papp AB+Inh.	4.98 ± 0.37	10^-6 cm/s	-5.30	(Park et al., 2024)
MC-4680	Caco-2	Papp AB+Inh.	2.41 ± 0.18	10^-6 cm/s	-5.62	(Park et al., 2024)
MC-4680	Caco-2	Papp BA+Inh.	0.90 ± 0.08	10^-6 cm/s	-6.05	(Park et al., 2024)

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