Non-peptidic Macrocycle Database

MC-4672

Name
Unique ID		MC-4672
Original ID		DB-60 (Park et al., 2024)
Common Name
Structure Representations
InchiKey		KDMVHKJIOZDWAT-UHFFFAOYSA-N
Isomeric SMILES		C[C@]1(C(=O)[C@H](Cc2ccccc2)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		8.20 ± 1.79
Unit		10^-6 cm/s
Standardized Value		-5.09
Molecule Descriptors
MW (Da)	589.73	NRotB	6
HBA	6	Kier Index (Φ)	10.12
HBD	2	AR	0.32
cLogP	3.89	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-4672	Caco-2	ER	0.56±0.11		0.56	(Park et al., 2024)
MC-4672	Caco-2	ER+	0.61±0.03		0.61	(Park et al., 2024)
MC-4672	Caco-2	ER+	1.21±0.27		1.21	(Park et al., 2024)
MC-4672	Caco-2	Papp AB	5.91 ± 0.03	10^-6 cm/s	-5.23	(Park et al., 2024)
MC-4672	Caco-2	Papp BA	3.33 ± 0.42	10^-6 cm/s	-5.48	(Park et al., 2024)
MC-4672	Caco-2	Papp AB+Inh.	9.26 ± 0.14	10^-6 cm/s	-5.03	(Park et al., 2024)
MC-4672	Caco-2	Papp BA+Inh.	5.64 ± 0.23	10^-6 cm/s	-5.25	(Park et al., 2024)
MC-4672	Caco-2	Papp AB+Inh.	6.81 ± 0.04	10^-6 cm/s	-5.17	(Park et al., 2024)

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