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Barettin

AlkaPlorer ID: AK010293

Synonym: None

IUPAC Name: 2-[3-[(2S,5Z)-5-[(6-bromo-1H-indol-3-yl)methylidene]-3,6-dioxopiperazin-2-yl]propyl]guanidine

Structure

SMILES: N=C(N)NCCC[C@@H]1N=C(O)/C(=C/C2=CNC3=CC(Br)=CC=C23)N=C1O

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InChI: InChI=1S/C17H19BrN6O2/c18-10-3-4-11-9(8-22-13(11)7-10)6-14-16(26)23-12(15(25)24-14)2-1-5-21-17(19)20/h3-4,6-8,12,22H,1-2,5H2,(H,23,26)(H,24,25)(H4,19,20,21)/b14-6-/t12-/m0/s1

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InChIKey: YYFNNPXWRXQUPR-JVXNRYDGSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Geodia barretti Geodia Geodiidae Tetractinellida Demospongiae Porifera Metazoa Eukaryota

Properties Information

Molecule Weight: 419.2830000000001

TPSA？: 142.87

MolLogP？: 2.829770000000001

Number of H-Donors: 6

Number of H-Acceptors: 3

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Amphibalanus improvisus Amphibalanus improvisus EC50 900.0 nM 10.1021/np0601760
Amphibalanus improvisus Amphibalanus improvisus EC50 900.0 nM 10.1021/np0705209
Cavia porcellus Ileum Activity 0.0 % 10.1021/np50060a041
Cavia porcellus Ileum Inhibition 62.0 % 10.1021/np50060a041
Homo sapiens Serotonin 1a (5-HT1a) receptor Ki 10000.0 nM 10.1021/np0601760
Homo sapiens Serotonin 1d (5-HT1d) receptor Ki 10000.0 nM 10.1021/np0601760
Homo sapiens Serotonin 2a (5-HT2a) receptor Ki 1930.0 nM 10.1021/np0601760
Homo sapiens Serotonin 2c (5-HT2c) receptor Ki 340.0 nM 10.1021/np0601760
Homo sapiens Serotonin 2 receptors; 5-HT2a & 5-HT2c Ratio Ki 5.68 None 10.1021/np0601760
Homo sapiens Serotonin 3a (5-HT3a) receptor Ki 10000.0 nM 10.1021/np0601760
Homo sapiens Serotonin 4 (5-HT4) receptor Ki 1910.0 nM 10.1021/np0601760
Homo sapiens Serotonin 5a (5-HT5a) receptor Ki 10000.0 nM 10.1021/np0601760
Homo sapiens Serotonin 6 (5-HT6) receptor Ki 10000.0 nM 10.1021/np0601760
Homo sapiens Serotonin 7 (5-HT7) receptor Ki 10000.0 nM 10.1021/np0601760

Metabolism Information