Non-peptidic Macrocycle Database

MC-3399

Name
Unique ID		MC-3399
Original ID		CHEMBL4757224 (Begnini et al., 2022)
Common Name
Structure Representations
InchiKey		URYMNBQTISFUDY-QRVBRYPASA-N
Isomeric SMILES		CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2ccccc2CSC[C@H](C(=O)N(C)C)NC1=O
SMILES (Ring)		C1CCSCCNCCCOC1
Permeability
Assay		Caco-2
Endpoint		P_app+Inh.
Value		1.6
Unit		10^-6 cm/s
Standardized Value		-5.80
Molecule Descriptors
MW (Da)	490.58	NRotB	3
HBA	7	Kier Index (Φ)	8.54
HBD	2	AR	0.25
cLogP	0.16	Fsp³	0.52
TPSA (Å²)	150.42	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-0147	477.54	8	2	0.24	156.41	8.32
MC-0148	477.54	8	2	0.24	156.41	8.32
MC-0149	477.54	8	2	0.24	156.41	8.32
MC-0150	477.54	8	2	0.24	156.41	8.32
MC-3396	610.69	8	3	1.52	187.72	10.07
MC-3397	638.74	8	3	2.14	187.72	10.53
MC-3398	646.67	8	3	1.80	187.72	10.42
MC-3399	490.58	7	2	0.16	150.42	8.54
MC-4311	463.56	8	2	0.72	139.34	8.52
MC-4320	463.56	8	2	0.72	139.34	8.52
MC-4321	463.56	8	2	0.72	139.34	8.52
MC-4322	463.56	8	2	0.72	139.34	8.52

Name	Assay	Endpoint	Value	Unit	Standardized Value	Source
MC-3399	Caco-2	Papp AB+Inh.	1.6±0.42	10^-6 cm/s	-5.80	(Begnini et al., 2020)
MC-3399	Caco-2	Papp AB	1.6	10^-6 cm/s	-5.80	(Begnini et al., 2020)
MC-3399	Caco-2	Papp AB	0.19	10^-6 cm/s	-6.72	(Begnini et al., 2022)
MC-3399	Caco-2	ER	52.2		52.20	(Begnini et al., 2022)

Back to Browse