Non-peptidic Macrocycle Database

MC-3511

Name
Unique ID		MC-3511
Original ID		BRD-K19203549 (Over et al., 2016)
Common Name
Structure Representations
InchiKey		GZBXCCCGVZBCNA-ZSXHRAQDSA-N
Isomeric SMILES		CO[C@@H]1CC[C@@H]2CCN(C)C(=O)[C@@H](C)CN(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2
SMILES (Ring)		C1CNCCCOCCOCCCNC1
Permeability
Assay		Caco-2
Endpoint		ER
Value		2.7
Unit
Standardized Value		2.70
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-3511		429.52	6	0	2.07	92.10	7.52
	MC-3512		429.52	6	0	2.07	92.10	7.52

Name	Assay	Endpoint	Value	Unit	Standardized Value	Source
MC-3511	Caco-2	ER+Inh.	0.62		0.62	(Over et al., 2016)
MC-3511	Caco-2	Papp BA	40.81	10^-6 cm/s	-4.39	(Over et al., 2016)
MC-3511	Caco-2	Papp AB+Inh.	27.12	10^-6 cm/s	-4.57	(Over et al., 2016)
MC-3511	Caco-2	Papp BA+Inh.	16.81	10^-6 cm/s	-4.77	(Over et al., 2016)
MC-3511	Caco-2	Papp AB	15.12	10^-6 cm/s	-4.82	(Over et al., 2016)

Back to MacroDB