General Information of the Compound
| Compound ID |
CP0372376
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| Compound Name |
4-(((3S,6S,9R,12S,15S,20S,Z)-9-((1H-indol-2-yl)methyl)-15-((R)-2-amino-3-phenylpropanamido)-6-(4-aminobutyl)-12-benzyl-20-((2R,3R)-1,3-dihydroxybutan-2-ylcarbamoyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacycloicos-17-en-3-yl)methyl)phenyl benzoate
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| Structure |
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| Formula |
C63H74N10O11
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| Molecular Weight |
1147.344
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| Canonical SMILES |
C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1C\C=C/C[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(OC(=O)c3ccccc3)cc2)C(=O)N1
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| InChI |
InChI=1S/C63H74N10O11/c1-39(75)55(38-74)73-59(79)50-26-14-13-25-49(67-56(76)47(65)33-40-17-5-2-6-18-40)57(77)70-52(34-41-19-7-3-8-20-41)61(81)72-54(37-45-36-44-23-11-12-24-48(44)66-45)62(82)69-51(27-15-16-32-64)58(78)71-53(60(80)68-50)35-42-28-30-46(31-29-42)84-63(83)43-21-9-4-10-22-43/h2-14,17-24,28-31,36,39,47,49-55,66,74-75H,15-16,25-27,32-35,37-38,64-65H2,1H3,(H,67,76)(H,68,80)(H,69,82)(H,70,77)(H,71,78)(H,72,81)(H,73,79)/b14-13-/t39-,47-,49+,50+,51+,52+,53+,54-,55-/m1/s1
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| InChIKey |
ZDYMYZXEVMIEDE-NJUNGNAGSA-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: PT00930, Somatostatin receptor type 1
Protein ID: PT01505, Somatostatin receptor type 2
Protein ID: PT01693, Somatostatin receptor type 3
Protein ID: PT01398, Somatostatin receptor type 4
Protein ID: PT01196, Somatostatin receptor type 5