General Information of the Compound
| Compound ID |
CP0549775
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(5S,15S,18S,21S,23S,28S,31S,34S,37R,40S,50S)-50-amino-15-(2-amino-2-oxoethyl)-34,40-dibenzyl-18,31-bis[3-(diaminomethylideneamino)propyl]-56-(hexadecylsulfanylmethyl)-37-(2-methylpropyl)-7,14,17,20,30,33,36,39,42,49-decaoxo-3,52-dithia-6,13,16,19,29,32,35,38,41,48-decazatetracyclo[52.3.1.021,29.023,28]octapentaconta-1(57),54(58),55-triene-5-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C92H147N19O12S3
|
||||||||||||||||||
| Molecular Weight |
1807.51
|
||||||||||||||||||
| Canonical SMILES |
CCCCCCCCCCCCCCCCSCc1cc2CSC[C@@H](N)C(=O)NCCCCCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N3[C@H]4CCCC[C@H]4C[C@H]3C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)NCCCCCC(=O)N[C@H](CSCc(c1)c2)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C92H147N19O12S3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-31-48-124-57-65-50-66-52-67(51-65)59-126-61-76(82(95)115)105-81(114)43-26-20-30-45-101-84(117)75(56-79(94)112)110-85(118)70(39-32-46-102-91(96)97)106-89(122)78-55-68-38-27-28-41-77(68)111(78)90(123)71(40-33-47-103-92(98)99)107-88(121)74(54-64-36-23-18-24-37-64)109-86(119)72(49-62(2)3)108-87(120)73(53-63-34-21-17-22-35-63)104-80(113)42-25-19-29-44-100-83(116)69(93)60-125-58-66/h17-18,21-24,34-37,50-52,62,68-78H,4-16,19-20,25-33,38-49,53-61,93H2,1-3H3,(H2,94,112)(H2,95,115)(H,100,116)(H,101,117)(H,104,113)(H,105,114)(H,106,122)(H,107,121)(H,108,120)(H,109,119)(H,110,118)(H4,96,97,102)(H4,98,99,103)/t68-,69+,70-,71-,72+,73-,74-,75-,76+,77-,78-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
KQKPARXKTVWERT-WBFSKXSESA-N
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02993, Neuromedin-U receptor 1
Protein ID: PT04426, Neuromedin-U receptor 2