Molecule

Meticillin sodium

AlkaPlorer ID: AK000425

Synonym: None

IUPAC Name: sodium;(2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

Structure

SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3=C(C=CC=C3OC)OC)C(=O)[O-])C.[Na+]

InChI: InChI=1S/C17H20N2O6S.Na/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4;/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23);/q;+1/p-1/t11-,12+,15-;/m1./s1

InChIKey: MGFZNWDWOKASQZ-UMLIZJHQSA-M

Reference

Lycofargesiines A–F, further Lycopodium alkaloids from the club moss Huperzia fargesii

PubChem CID: 23667627

CAS: 132-92-3

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	Lycopodium	Lycopodiaceae	Lycopodiales	Lycopodiopsida	Streptophyta	Viridiplantae	Eukaryota
Phlegmariurus fargesii	Phlegmariurus	Lycopodiaceae	Lycopodiales	Lycopodiopsida	Streptophyta	Viridiplantae	Eukaryota
Lycopodium deuterodensum	Lycopodium	Lycopodiaceae	Lycopodiales	Lycopodiopsida	Streptophyta	Viridiplantae	Eukaryota
None	Lycopodium	Lycopodiaceae	Lycopodiales	Lycopodiopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 402.4040000000002

TPSA？: 108.0

MolLogP？: -3.381599999999997

Number of H-Donors: 1

Number of H-Acceptors: 7

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Bacillus subtilis (strain 168)	NH(3)-dependent NAD(+) synthetase	IC50	1000.0	nM	10.1021/jm030003x
Homo sapiens	Ataxin-2	Potency	28183.8	nM	None
Homo sapiens	Lysine-specific demethylase 4A	Potency	25118.9	nM	None
Homo sapiens	Solute carrier organic anion transporter family member 1B1	Inhibition	68.38	%	10.1124/mol.112.084152
Homo sapiens	Solute carrier organic anion transporter family member 1B3	Inhibition	108.82	%	10.1124/mol.112.084152
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	Inhibition index	0.2792	None	10.1101/2020.04.03.023846
Staphylococcus aureus	Staphylococcus aureus	MIC	64.0	ug.mL-1	10.1016/0960-894X(95)00149-N
Staphylococcus aureus	Staphylococcus aureus	MIC	128.0	ug.mL-1	10.1016/0960-894X(95)00149-N
Staphylococcus aureus	Staphylococcus aureus	MIC	256.0	ug.mL-1	10.1016/0960-894X(95)00149-N
Staphylococcus aureus	Staphylococcus aureus	MIC	512.0	ug.mL-1	10.1016/0960-894X(95)00149-N
Staphylococcus aureus	Staphylococcus aureus	MIC	1000.0	nM	10.1021/jm030003x
Staphylococcus aureus	Staphylococcus aureus	MIC	32000.0	nM	10.1021/jm030003x
Staphylococcus aureus	Staphylococcus aureus	MIC50	128.0	ug.mL-1	10.1016/0960-894X(95)00149-N
Staphylococcus aureus	Staphylococcus aureus	MIC90	512.0	ug.mL-1	10.1016/0960-894X(95)00149-N
Staphylococcus sp.	Staphylococcus sp.	MIC	512.0	ug.mL-1	10.1016/0960-894X(95)00149-N
Staphylococcus sp.	Staphylococcus sp.	MIC50	512.0	ug.mL-1	10.1016/0960-894X(95)00149-N
Staphylococcus sp.	Staphylococcus sp.	MIC90	512.0	ug.mL-1	10.1016/0960-894X(95)00149-N
None	Hepatotoxicity	DILI positive/negative	1.0	None	10.1371/journal.pcbi.1002310
None	Hepatotoxicity	Hepatotoxicity	nan	None	10.1021/tx1000865
None	Hepatotoxicity	Hepatotoxicity	nan	None	10.1124/dmd.110.035113
None	No relevant target	Log k	0.658	None	10.1021/jm00128a021
None	Unchecked	Potency	14125.4	nM	None