Molecule

Pseudoceratidine

AlkaPlorer ID: AK065762

Synonym: None

IUPAC Name: 4,5-dibromo-N-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butyl]-1H-pyrrole-2-carboxamide

Structure

SMILES: O=C(NCCCCNCCCNC(=O)C1=CC(Br)=C(Br)N1)C1=CC(Br)=C(Br)N1

InChI: InChI=1S/C17H21Br4N5O2/c18-10-8-12(25-14(10)20)16(27)23-6-2-1-4-22-5-3-7-24-17(28)13-9-11(19)15(21)26-13/h8-9,22,25-26H,1-7H2,(H,23,27)(H,24,28)

InChIKey: FUQALZZVMROPCY-UHFFFAOYSA-N

Reference

Ceratinamides A and B: New antifouling dibromotyrosine derivatives from the marine sponge Pseudoceratina purpurea

PubChem CID: 10508413

LOTUS: LTS0033587

NPASS: NPC3374

COCONUT: CNP0110069

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	Tedania	Tedaniidae	Poecilosclerida	Demospongiae	Porifera	Metazoa	Eukaryota

Properties Information

Molecule Weight: 647.004

TPSA？: 101.81

MolLogP？: 4.312500000000002

Number of H-Donors: 5

Number of H-Acceptors: 3

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Escherichia coli	Escherichia coli	MIC	50.0	ug.mL-1	10.1016/S0960-894X(96)00622-1
Homo sapiens	HepG2	Activity	nan	None	10.1021/acs.jnatprod.7b00876
Homo sapiens	HepG2	MDL50	16.0	uM	10.1021/acs.jnatprod.7b00876
Leishmania amazonensis	Leishmania amazonensis	EC50	100000.0	nM	10.1021/acs.jnatprod.7b00876
Leishmania infantum	Leishmania infantum	EC50	100000.0	nM	10.1021/acs.jnatprod.7b00876
Listeria monocytogenes	Listeria monocytogenes	MIC	5.0	ug.mL-1	10.1016/S0960-894X(96)00622-1
Plasmodium falciparum	Plasmodium falciparum	Activity	nan	None	10.1021/acs.jnatprod.7b00876
Plasmodium falciparum	Plasmodium falciparum	FICI	1.0	None	10.1021/acs.jnatprod.7b00876
Plasmodium falciparum	Plasmodium falciparum	IC50	1000.0	nM	10.1021/acs.jnatprod.7b00876
Plasmodium falciparum	Plasmodium falciparum	IC50	1100.0	nM	10.1021/acs.jnatprod.7b00876
Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	250.0	ug.mL-1	10.1016/S0960-894X(96)00622-1
Serratia liquefaciens	Serratia liquefaciens	MIC	500.0	ug.mL-1	10.1016/S0960-894X(96)00622-1
Staphylococcus aureus	Staphylococcus aureus	MIC	5.0	ug.mL-1	10.1016/S0960-894X(96)00622-1
Trypanosoma cruzi	Trypanosoma cruzi	EC50	100000.0	nM	10.1021/acs.jnatprod.7b00876
None	BMDM	CC50	nan	None	10.1021/acs.jnatprod.7b00876
None	Unchecked	Selectivity Index	15.0	None	10.1021/acs.jnatprod.7b00876