Non-peptidic Macrocycle Database

MC-4820

Name
Unique ID		MC-4820
Original ID		22 (Pennington et al., 2024)
Common Name
Structure Representations
InchiKey		YBVRUTHQQDADLE-JWDOZVDXSA-N
Isomeric SMILES		O=C1COc2ccccc2[C@H]2CC[C@H](CC2)OCC2[C@@H](NS(=O)(=O)C3CCOC3)CCCN12
SMILES (Ring)		C1CCCOCCNCCOCC1
Permeability
Assay		MDCK
Endpoint		P_app AB
Value		0.18
Unit		10^-6 cm/s
Standardized Value		-6.74
Molecule Descriptors
MW (Da)	478.61	NRotB	3
HBA	6	Kier Index (Φ)	6.92
HBD	1	AR	0.23
cLogP	2.19	Fsp³	0.71
TPSA (Å²)	102.55	MRS	13
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-0046	422.55	5	1	2.03	93.32	6.13
MC-0049	408.56	5	1	2.50	76.25	6.25
MC-0053	440.54	5	1	2.17	93.32	6.31
MC-0058	409.51	6	1	1.04	106.21	5.57
MC-0062	458.53	5	1	2.62	93.32	6.24
MC-0064	444.50	5	1	1.92	93.32	6.00
MC-0065	436.62	5	1	3.28	76.25	6.45
MC-0067	423.54	6	1	1.43	106.21	6.08
MC-0069	422.59	5	1	2.89	76.25	6.49
MC-0071	462.55	5	1	2.31	93.32	5.15
MC-0072	456.99	5	1	2.68	93.32	6.58
MC-0073	494.51	5	1	2.90	93.32	6.62
MC-0081	443.01	5	1	3.16	76.25	6.71
MC-0082	422.59	5	1	2.89	76.25	6.49
MC-0083	441.52	6	1	1.56	106.21	6.26
MC-4757	422.55	5	1	2.03	93.32	6.13
MC-4760	408.56	5	1	2.50	76.25	6.25
MC-4761	408.52	5	1	1.64	93.32	5.62
MC-4762	424.52	6	1	1.22	102.55	6.10
MC-4763	424.52	6	1	1.22	102.55	6.10
MC-4765	440.54	5	1	2.17	93.32	6.31
MC-4766	458.53	5	1	2.31	93.32	6.50
MC-4767	426.55	5	1	2.64	76.25	6.44
MC-4769	423.54	6	1	1.43	106.21	6.08
MC-4770	409.51	6	1	1.04	106.21	5.57
MC-4771	450.60	5	1	2.81	93.32	6.34
MC-4772	436.57	5	1	2.42	93.32	6.36
MC-4773	436.57	5	1	2.42	93.32	6.36
MC-4774	394.54	5	1	2.11	76.25	5.73
MC-4775	458.53	5	1	2.62	93.32	6.24
MC-4776	426.51	5	1	1.78	93.32	5.81
MC-4777	444.50	5	1	1.92	93.32	6.00
MC-4778	436.62	5	1	3.28	76.25	6.45
MC-4779	423.54	6	1	1.43	106.21	6.08
MC-4780	423.54	6	1	1.43	106.21	6.08
MC-4781	423.54	6	1	1.43	106.21	6.08
MC-4782	422.59	5	1	2.89	76.25	6.49
MC-4783	440.54	5	1	2.17	93.32	6.31
MC-4784	462.55	5	1	2.31	93.32	5.15
MC-4785	456.99	5	1	2.68	93.32	6.58
MC-4786	494.51	5	1	2.90	93.32	6.62
MC-4787	444.50	5	1	2.23	93.32	5.75
MC-4788	480.48	5	1	2.51	93.32	6.14
MC-4789	424.52	7	1	0.82	119.10	6.03
MC-4790	424.52	7	1	0.82	119.10	6.03
MC-4791	501.44	5	1	2.79	93.32	6.72
MC-4792	444.54	5	1	2.78	76.25	6.62
MC-4793	410.58	5	1	2.50	76.25	5.49
MC-4794	443.01	5	1	3.16	76.25	6.71
MC-4795	422.59	5	1	2.89	76.25	6.49
MC-4796	422.59	5	1	2.89	76.25	6.49
MC-4797	441.52	6	1	1.56	106.21	6.26
MC-4798	409.55	6	1	1.90	89.14	6.20
MC-4799	448.58	5	1	2.56	93.32	5.96
MC-4800	436.57	5	1	2.34	93.32	6.36
MC-4801	450.60	5	1	2.81	93.32	6.89
MC-4802	462.61	5	1	2.87	93.32	6.20
MC-4803	434.56	5	1	2.54	93.32	6.46
MC-4804	440.54	5	1	2.33	93.32	6.60
MC-4805	458.53	5	1	2.62	93.32	6.78
MC-4806	462.61	5	1	2.95	93.32	5.97
MC-4807	464.63	5	1	3.12	93.32	7.12
MC-4808	465.62	6	1	2.51	106.21	7.07
MC-4809	476.52	5	1	2.92	93.32	6.69
MC-4810	437.56	6	1	1.73	106.21	6.31
MC-4811	462.61	5	1	2.87	93.32	6.20
MC-4812	449.57	6	1	1.96	106.21	5.92
MC-4813	451.59	6	1	2.20	106.21	6.83
MC-4814	483.03	5	1	3.22	93.32	6.40
MC-4815	436.57	5	1	2.34	93.32	6.36
MC-4816	464.63	5	1	3.12	93.32	7.12
MC-4817	452.57	6	2	1.39	113.55	7.15
MC-4818	422.55	5	1	1.95	93.32	5.86
MC-4819	464.63	5	1	3.20	93.32	7.42
MC-4821	504.57	5	1	3.35	93.32	7.44
MC-4822	504.57	5	1	3.35	93.32	7.44
MC-4823	464.63	5	1	3.20	93.32	7.42
MC-4824	485.05	5	1	3.46	93.32	7.34
MC-4825	438.55	7	1	1.13	119.10	6.26
MC-4826	499.07	5	1	3.77	93.32	7.58
MC-4827	472.55	5	1	2.70	93.32	6.74
MC-4828	470.54	5	1	2.45	93.32	5.88
MC-4829	471.02	5	1	2.99	93.32	6.82
MC-4830	422.55	5	1	1.95	93.32	5.86
MC-4831	476.64	5	1	3.34	93.32	6.95
MC-4832	465.62	6	1	2.51	106.21	7.07
MC-4833	486.03	6	1	2.86	106.21	7.29
MC-4834	436.57	5	1	2.28	93.32	6.36
MC-4835	436.57	5	1	2.34	93.32	6.36
MC-4836	440.54	5	1	2.33	93.32	6.60
MC-4837	479.64	6	1	1.96	96.56	7.94
MC-4838	436.57	5	1	2.34	93.32	6.36
MC-4839	422.59	5	1	2.81	76.25	6.49
MC-4840	462.61	5	1	2.95	93.32	6.45
MC-4841	476.64	5	1	3.20	93.32	6.95
MC-4842	464.63	5	1	3.20	93.32	6.84
MC-4843	438.55	6	2	1.00	113.55	6.34
MC-4844	447.56	6	1	1.90	117.11	6.51
MC-4845	447.56	6	1	1.90	117.11	6.51
MC-4846	462.61	5	1	2.81	93.32	6.45
MC-4847	422.59	5	1	2.81	76.25	6.49
MC-4848	422.59	5	1	2.81	76.25	6.49
MC-4849	434.60	5	1	3.04	76.25	6.06
MC-4850	436.62	5	1	3.28	76.25	7.02
MC-4851	422.59	5	1	2.89	76.25	6.79
MC-4852	422.59	5	1	2.81	76.25	6.49
MC-4853	462.66	5	1	3.67	76.25	7.07
MC-4854	450.64	5	1	3.67	76.25	6.96
MC-4855	448.63	5	1	3.43	76.25	6.56
MC-4856	448.63	5	1	3.43	76.25	6.05
MC-4857	448.63	5	1	3.28	76.25	6.56
MC-4858	452.57	6	2	1.39	113.55	6.86
MC-4859	452.57	6	2	1.39	113.55	6.86
MC-4860	463.60	6	1	2.27	106.21	6.15
MC-4861	435.59	6	1	2.43	89.14	6.01
MC-4862	437.61	6	1	2.68	89.14	6.97
MC-4863	450.56	7	1	1.35	119.10	5.87
MC-4864	452.58	7	1	1.60	119.10	6.78
MC-4865	450.56	7	1	1.35	119.10	5.87
MC-4866	464.59	7	1	1.66	119.10	6.11
MC-4867	466.60	7	1	1.91	119.10	7.02
MC-4868	448.58	5	1	2.48	93.32	5.73
MC-4869	449.57	6	1	1.88	106.21	5.68
MC-4820	478.61	6	1	2.19	102.55	6.92
MC-4870	466.58	5	1	2.70	93.32	6.15
MC-4871	497.06	5	1	3.53	93.32	6.64
MC-4872	478.66	5	1	3.43	93.32	7.36
MC-4873	476.64	5	1	3.18	93.32	6.44
MC-4874	450.60	5	1	2.65	93.32	6.60
MC-4875	450.60	5	1	2.73	93.32	6.60
MC-4876	464.58	6	1	1.80	102.55	6.42
MC-4877	438.59	6	2	1.86	96.48	6.99
MC-4878	424.52	7	1	0.74	119.10	5.76
MC-4879	450.56	7	1	1.27	119.10	5.64
MC-4880	450.60	5	1	2.81	93.32	6.89
MC-4881	450.60	5	1	2.81	93.32	6.89
MC-4882	452.58	7	1	1.52	119.10	6.50
MC-4883	436.62	5	1	3.28	76.25	7.02
MC-4884	479.60	7	1	1.50	115.44	6.61
MC-4885	493.63	7	1	1.89	115.44	7.11
MC-4886	477.50	6	1	2.32	106.21	6.64
MC-4887	451.59	6	1	2.12	106.21	6.55
MC-4888	423.54	6	1	1.34	106.21	5.81
MC-4889	440.54	5	1	2.17	93.32	6.31
MC-4890	438.55	6	2	1.74	113.55	6.22
MC-4891	450.56	7	1	1.35	119.10	5.87
MC-4892	478.49	7	1	1.71	119.10	6.59
MC-4893	492.52	7	1	2.02	119.10	6.83
MC-4894	462.49	5	1	2.53	93.32	6.19
MC-4895	437.56	6	1	1.81	106.21	6.31
MC-4896	441.56	6	2	1.74	113.55	5.18
MC-4897	422.55	5	1	2.03	93.32	5.86
MC-4898	439.53	7	2	1.13	126.44	6.17
MC-4899	434.56	5	1	2.17	93.32	5.49

Name	Assay	Endpoint	Value	Unit	Standardized Value	Source
MC-4820	MDCK	Papp AB	0.23	10^-6 cm/s	-6.64	(Pennington et al., 2024)
MC-4820	MDCK	ER	100		100.00	(Pennington et al., 2024)
MC-4820	MDCK	ER	100		100.00	(Pennington et al., 2024)

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