General Information of the Compound
| Compound ID |
CP0893953
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
N-[(3beta,5beta,12alpha)-3-[[[[[4,7,10-Tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]amino]acetyl]amino]-[3'-amino-biphenyl-3-carboxyl]-L-glutaminyl-L-tryptophyl-L-alanyl-L-valyl-glycyl-L-histidyl-L-leucyl-L-methioninamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C73H102N18O17S
|
||||||||||||||||||
| Molecular Weight |
1535.795
|
||||||||||||||||||
| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)c1cccc(-c2ccc(CNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)cc2)c1)C(C)C)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C73H102N18O17S/c1-43(2)30-56(71(106)83-54(66(75)101)20-29-109-6)85-72(107)58(33-51-36-76-42-80-51)82-60(93)37-79-73(108)65(44(3)4)87-67(102)45(5)81-70(105)57(32-50-35-77-53-13-8-7-12-52(50)53)86-69(104)55(18-19-59(74)92)84-68(103)49-11-9-10-48(31-49)47-16-14-46(15-17-47)34-78-61(94)38-88-21-23-89(39-62(95)96)25-27-91(41-64(99)100)28-26-90(24-22-88)40-63(97)98/h7-17,31,35-36,42-45,54-58,65,77H,18-30,32-34,37-41H2,1-6H3,(H2,74,92)(H2,75,101)(H,76,80)(H,78,94)(H,79,108)(H,81,105)(H,82,93)(H,83,106)(H,84,103)(H,85,107)(H,86,104)(H,87,102)(H,95,96)(H,97,98)(H,99,100)/t45-,54-,55-,56-,57-,58-,65-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
NCZDGBCUJZGZLY-MHQPYDJGSA-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: PT02814, Gastrin-releasing peptide receptor
Protein ID: PT06389, Neuromedin-B receptor