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name Structure Reference Source Properties Activities Metabolism

4,5-dibromo-N-[(8,13-diamino-4-{[(4,5-dibromo-1H-pyrrol-2-yl)formamido]methyl}-7,9,12,14-tetraazatetracyclo[9.3.0.0²,?.0?,¹?]tetradeca-1,5,7,10,13-pentaen-3-yl)methyl]-1H-pyrrole-2-carboxamide

AlkaPlorer ID: AK318430

Synonym: None

IUPAC Name: 4,5-dibromo-N-[[(3R,4R)-8,13-diamino-4-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-7,9,12,14-tetrazatetracyclo[9.3.0.02,5.06,10]tetradeca-1(11),2(5),6(10),7,13-pentaen-3-yl]methyl]-1H-pyrrole-2-carboxamide

Structure

SMILES: N=C1NC2=C3C(=C4NC(=N)NC4=C2N1)[C@H](CNC(=O)C1=CC(Br)=C(Br)N1)[C@H]3CNC(=O)C1=CC(Br)=C(Br)N1

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InChI: InChI=1S/C22H18Br4N10O2/c23-7-1-9(31-17(7)25)19(37)29-3-5-6(4-30-20(38)10-2-8(24)18(26)32-10)12-11(5)13-15(35-21(27)33-13)16-14(12)34-22(28)36-16/h1-2,5-6,31-32H,3-4H2,(H,29,37)(H,30,38)(H3,27,33,35)(H3,28,34,36)/t5-,6-/m1/s1

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InChIKey: ISLJSGNSELMNBP-PHDIDXHHSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Agelas oroides Agelas Agelasidae Agelasida Demospongiae Porifera Metazoa Eukaryota

Properties Information

Molecule Weight: 774.07

TPSA？: 200.64

MolLogP？: 4.011340000000001

Number of H-Donors: 10

Number of H-Acceptors: 4

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens KB Activity nan None 10.1021/np900539j
Pseudomonas aeruginosa Pseudomonas aeruginosa IC50 10000.0 nM 10.1021/acs.jnatprod.9b00863

Metabolism Information