norKA
AlkaPlorer ID: AK092784
Synonym: ''
IUPAC Name: N-[(2R)-1-[[(3S,6R,9R,12R,15R,18R,19S)-12-benzyl-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-19-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylpropanamide
Structure
SMILES: CC(C)C[C@H]1NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C(C)C)[C@H](C)OC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)NC1=O
InChI: InChI=1S/C45H65N7O11/c1-24(2)19-31-39(56)48-33(21-29-15-11-9-12-16-29)40(57)47-32(20-25(3)4)41(58)51-36(27(7)54)43(60)50-35(23-53)45(62)63-28(8)37(44(61)49-31)52-42(59)34(46-38(55)26(5)6)22-30-17-13-10-14-18-30/h9-18,24-28,31-37,53-54H,19-23H2,1-8H3,(H,46,55)(H,47,57)(H,48,56)(H,49,61)(H,50,60)(H,51,58)(H,52,59)/t27-,28-,31+,32+,33+,34+,35-,36+,37+/m0/s1
InChIKey: WQWACYPWBAFTDI-PIBGLXTRSA-N
Source
Properties Information
Molecule Weight: 880.0530000000002
TPSA？: 270.46
MolLogP？: -0.067999999999989
Number of H-Donors: 9
Number of H-Acceptors: 11
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Endothelin receptor ET-A | Activity | 96.0 | % | 10.1021/np900287e |
| Homo sapiens | Endothelin receptor ET-A | Activity | 99.0 | % | 10.1021/np900287e |
| Homo sapiens | Neuropeptide Y receptor type 1 | Activity | 18.0 | % | 10.1021/np900287e |
| Homo sapiens | Neuropeptide Y receptor type 1 | Activity | 100.0 | % | 10.1021/np900287e |