Non-peptidic Macrocycle Database

MC-3498

Name
Unique ID		MC-3498
Original ID		BRD-K13079805 (Over et al., 2016)
Common Name
Structure Representations
InchiKey		WNHZFTQVONQUSH-UHMOLFJZSA-N
Isomeric SMILES		CO[C@H]1CC[C@H]2CCOc3c(C#N)cccc3C(=O)N(C)C[C@H](C)C(=O)N(C)C[C@@H]1O2
SMILES (Ring)		C1CNCCCOCCCOCCNC1
Permeability
Assay		Caco-2
Endpoint		P_app BA+Inh.
Value		29.02
Unit		10^-6 cm/s
Standardized Value		-4.54
Molecule Descriptors
MW (Da)	429.52	NRotB	1
HBA	6	Kier Index (Φ)	7.52
HBD	0	AR	0.40
cLogP	2.07	Fsp³	0.61
TPSA (Å²)	92.10	MRS	15
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-3497		429.52	6	0	2.07	92.10	7.52
	MC-3498		429.52	6	0	2.07	92.10	7.52

Name	Assay	Endpoint	Value	Unit	Standardized Value	Source
MC-3498	Caco-2	ER	1.22		1.22	(Over et al., 2016)
MC-3498	Caco-2	ER+Inh.	0.56		0.56	(Over et al., 2016)
MC-3498	Caco-2	Papp AB+Inh.	51.57	10^-6 cm/s	-4.29	(Over et al., 2016)
MC-3498	Caco-2	Papp BA	49.61	10^-6 cm/s	-4.30	(Over et al., 2016)
MC-3498	Caco-2	Papp AB	40.61	10^-6 cm/s	-4.39	(Over et al., 2016)

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