Brintonamide C
AlkaPlorer ID: AK115825
Synonym: None
IUPAC Name: methyl (2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2R,3S)-2-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]oxy-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
Structure
SMILES: CC[C@H](C)[C@@H](OC(=O)[C@H](CC1=CC=CC=C1)N(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)OC
InChI: InChI=1S/C50H73N7O10/c1-11-33(4)43(67-50(65)41(53(6)7)30-36-22-16-13-17-23-36)48(63)56-26-18-24-37(56)44(59)51-31-42(58)54(8)39(28-32(2)3)45(60)52-34(5)46(61)55(9)40(29-35-20-14-12-15-21-35)47(62)57-27-19-25-38(57)49(64)66-10/h12-17,20-23,32-34,37-41,43H,11,18-19,24-31H2,1-10H3,(H,51,59)(H,52,60)/t33-,34-,37-,38-,39-,40+,41-,43+/m0/s1
InChIKey: YUUZXYIURFEAIK-WJUYPRDGSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 932.173
TPSA？: 195.28
MolLogP？: 2.835900000000012
Number of H-Donors: 2
Number of H-Acceptors: 11
RingCount: 4
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 | 10460.0 | nM | 10.1021/acs.jmedchem.8b00885 |
| Homo sapiens | Kallikrein 7 | Inhibition | nan | % | 10.1021/acs.jmedchem.8b00885 |
| Homo sapiens | MDA-MB-231 | Activity | 50.0 | % | 10.1021/acs.jmedchem.8b00885 |
| Homo sapiens | Neurokinin 2 receptor | IC50 | 5510.0 | 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 | 6110.0 | nM | 10.1021/acs.jmedchem.8b00885 |