Brintonamide A
AlkaPlorer ID: AK115818
Synonym: None
IUPAC Name: methyl (2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2R,3S)-2-hydroxy-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](O)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/C39H60N6O9/c1-9-25(4)33(47)38(52)44-19-13-17-28(44)34(48)40-23-32(46)42(6)30(21-24(2)3)35(49)41-26(5)36(50)43(7)31(22-27-15-11-10-12-16-27)37(51)45-20-14-18-29(45)39(53)54-8/h10-12,15-16,24-26,28-31,33,47H,9,13-14,17-23H2,1-8H3,(H,40,48)(H,41,49)/t25-,26-,28-,29-,30-,31+,33+/m0/s1
InChIKey: VTNRKBDEFHTOLI-IUEZVBNUSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 756.9419999999999
TPSA？: 185.97
MolLogP？: 1.1121000000000112
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 | Caspase-14 | IC50 | 50300.0 | nM | 10.1021/acs.jmedchem.8b00885 |
| Homo sapiens | C-C chemokine receptor type 10 | IC50 | 20000.0 | nM | 10.1021/acs.jmedchem.8b00885 |
| Homo sapiens | Chymase | IC50 | 101000.0 | 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 | IC50 | 22100.0 | nM | 10.1021/acs.jmedchem.8b00885 |
| Homo sapiens | Kallikrein 7 | Inhibition | nan | % | 10.1021/acs.jmedchem.8b00885 |
| Homo sapiens | MDA-MB-231 | Activity | nan | None | 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 |
| None | Unchecked | IC50 | 8980.0 | nM | 10.1021/acs.jmedchem.8b00885 |