Cyclolinopeptide F
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL3787695 | |
| PubChem: | 6398538 | |
| IUPAC: | (3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3,9-bis(2-methylsulfinylethyl)-12-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone | |
| Standard InChI: | InChI=1S/C55H73N9O10S2/c1-33(2)28-42-49(66)58-41(24-27-76(6)74)55(72)64-25-15-22-46(64)53(70)62-44(30-36-18-11-8-12-19-36)51(68)60-43(29-35-16-9-7-10-17-35)50(67)61-45(31-37-32-56-39-21-14-13-20-38(37)39)52(69)63-47(34(3)4)54(71)57-40(48(65)59-42)23-26-75(5)73/h7-14,16-21,32-34,40-47,56H,15,22-31H2,1-6H3,(H,57,71)(H,58,66)(H,59,65)(H,60,68)(H,61,67)(H,62,70)(H,63,69)/t40-,41-,42-,43-,44-,45-,46-,47-,75?,76?/m0/s1 | |
| Standard InChI Key: | OPPHXUQOVAMNAS-AEEQZTKLSA-N | |
| SMILES: | CS(=O)CC[C@@H]1N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)[C@H](Cc2ccccc2)N=C(O)[C@@H](N=C([C@H]2N(C(=O)[C@@H](N=C([C@@H](N=C1O)CC(C)C)O)CCS(=O)C)CCC2)O)Cc1ccccc1)Cc1c[nH]c2c1cccc2)C(C)C | |
Molecular propeties
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| AlogP: | -3.2496 | |
|---|---|---|
| Hydrogen bonds acceptors: | 12 | |
| Hydrogen bonds donors: | 8 | |
| Rotatable bonds: | 15 | |
| Number of rings: | 6 | |
| Molecular Weight: | 1083.49 | |
| Topological polar surface area: | 312 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.491 | |
| Number of carbons: | 55 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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