General Information of the Compound
| Compound ID |
CP0389661
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(3S)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C55H78N16O11
|
||||||||||||||||||
| Molecular Weight |
1139.33
|
||||||||||||||||||
| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1Cc2cc(O)ccc2C[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C55H78N16O11/c1-30(2)23-42(69-49(78)41(25-31-9-4-3-5-10-31)68-47(76)37(56)24-32-14-17-35(72)18-15-32)53(82)71-29-34-26-36(73)19-16-33(34)27-44(71)51(80)66-39(12-7-21-64-55(61)62)52(81)70-22-8-13-43(70)50(79)65-38(11-6-20-63-54(59)60)48(77)67-40(46(58)75)28-45(57)74/h3-5,9-10,14-19,26,30,37-44,72-73H,6-8,11-13,20-25,27-29,56H2,1-2H3,(H2,57,74)(H2,58,75)(H,65,79)(H,66,80)(H,67,77)(H,68,76)(H,69,78)(H4,59,60,63)(H4,61,62,64)/t37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
UTRHZMRDLHYEOY-YTAGXALCSA-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