Non-peptidic Macrocycle Database

MC-4684

Name
Unique ID		MC-4684
Original ID		7 (Pota et al., 2024)
Common Name
Structure Representations
InchiKey		NDTBUVVAKLIVKP-UHFFFAOYSA-N
Isomeric SMILES		COc1cc2nc(c1)CNCCNCCNC2
SMILES (Ring)		C1=NCCNCCNCCNC1
Permeability
Assay		Caco-2
Endpoint		ER
Value		0.5
Unit
Standardized Value		0.50
Molecule Descriptors
MW (Da)	236.32	NRotB	1
HBA	5	Kier Index (Φ)	4.73
HBD	3	AR	0.00
cLogP	-0.13	Fsp³	0.58
TPSA (Å²)	58.21	MRS	12
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;

Name	MW(Da)	HBA	HBD	cLogP	TPSA(Å²)	Kier Index (Φ)
MC-4681	222.29	5	4	-0.43	69.21	4.10
MC-4682	379.51	5	4	2.36	74.00	6.55
MC-4684	236.32	5	3	-0.13	58.21	4.73
MC-4685	264.37	5	1	0.60	42.84	4.74

Name	Assay	Endpoint	Value	Unit	Standardized Value	Source
MC-4684	PAMPA	Minus_Log Peff	4.52±0.15		-4.52	(Pota et al., 2024)
MC-4684	Caco-2	Papp AB	1.8	10^-6 cm/s	-5.74	(Pota et al., 2024)
MC-4684	Caco-2	Papp AB	1.8	10^-6 cm/s	-5.74	(Pota et al., 2024)
MC-4684	Caco-2	Papp BA	0.9	10^-6 cm/s	-6.05	(Pota et al., 2024)

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