General Information of the Compound
| Compound ID |
CP0378916
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| Compound Name |
(4-amino-3-iodo)-D-Phe-c[Cys-Tyr-D-Trp-Lys-Val-Cys]-Asp-NH2
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| Structure |
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| Formula |
C50H65IN12O11S2
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| Molecular Weight |
1201.181
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| Canonical SMILES |
CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC[C@@H](NC1=O)C(=O)N[C@@H](CC(O)=O)C(N)=O)NC(=O)[C@@H](N)Cc1ccc(N)c(I)c1
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| InChI |
InChI=1S/C50H65IN12O11S2/c1-25(2)42-50(74)62-40(48(72)58-36(43(55)67)21-41(65)66)24-76-75-23-39(61-44(68)33(54)18-27-12-15-32(53)31(51)17-27)49(73)59-37(19-26-10-13-29(64)14-11-26)46(70)60-38(20-28-22-56-34-8-4-3-7-30(28)34)47(71)57-35(45(69)63-42)9-5-6-16-52/h3-4,7-8,10-15,17,22,25,33,35-40,42,56,64H,5-6,9,16,18-21,23-24,52-54H2,1-2H3,(H2,55,67)(H,57,71)(H,58,72)(H,59,73)(H,60,70)(H,61,68)(H,62,74)(H,63,69)(H,65,66)/t33-,35-,36-,37-,38+,39-,40+,42+/m0/s1
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| InChIKey |
NLXPTLGDCWKOIP-OZHBEKPPSA-N
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| 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
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01505, Somatostatin receptor type 2
Protein ID: PT01693, Somatostatin receptor type 3
Protein ID: PT01196, Somatostatin receptor type 5