Brintonamide B
AlkaPlorer ID: AK115822
Synonym: None
IUPAC Name: methyl (2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2R)-2-hydroxy-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
Structure
SMILES: COC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1=CC=CC=C1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](O)C(C)C
InChI: InChI=1S/C38H58N6O9/c1-23(2)20-29(41(6)31(45)22-39-33(47)27-16-12-18-43(27)37(51)32(46)24(3)4)34(48)40-25(5)35(49)42(7)30(21-26-14-10-9-11-15-26)36(50)44-19-13-17-28(44)38(52)53-8/h9-11,14-15,23-25,27-30,32,46H,12-13,16-22H2,1-8H3,(H,39,47)(H,40,48)/t25-,27-,28-,29-,30+,32+/m0/s1
InChIKey: JQMRBQCVOQBYQU-BANKALSUSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 742.915
TPSA？: 185.97
MolLogP？: 0.7220000000000064
Number of H-Donors: 3
Number of H-Acceptors: 9
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | C-C chemokine receptor type 10 | IC50 | 20000.0 | nM | 10.1021/acs.jmedchem.8b00885 |
| Homo sapiens | C-X-C chemokine receptor type 7 | EC50 | 20000.0 | nM | 10.1021/acs.jmedchem.8b00885 |
| Homo sapiens | Kallikrein 7 | Inhibition | nan | % | 10.1021/acs.jmedchem.8b00885 |
| Homo sapiens | MDA-MB-231 | IC50 | nan | None | 10.1021/acs.jmedchem.8b00885 |
| Homo sapiens | Neurokinin 2 receptor | IC50 | 20000.0 | nM | 10.1021/acs.jmedchem.8b00885 |
| Homo sapiens | Oxytocin receptor | IC50 | 20000.0 | nM | 10.1021/acs.jmedchem.8b00885 |
| Homo sapiens | Somatostatin receptor 3 | IC50 | 20000.0 | nM | 10.1021/acs.jmedchem.8b00885 |