General Information of the Compound
| Compound ID |
CP0907338
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| Compound Name |
(5S)-6-(benzylamino)-5-[(4R)-4-[(4-chlorobenzoyl)amino]-3-oxo-3,4,5,10-tetrahydroazepino[3,4-b]indol-2(1H)-yl]-6-oxohexan-1-aminium trifluoroacetate
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| Structure |
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| Formula |
C34H35ClF3N5O5
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| Molecular Weight |
686.131
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| Canonical SMILES |
NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)c2ccc(Cl)cc2)C1=O.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C32H34ClN5O3.C2HF3O2/c33-23-15-13-22(14-16-23)30(39)37-27-18-25-24-10-4-5-11-26(24)36-28(25)20-38(32(27)41)29(12-6-7-17-34)31(40)35-19-21-8-2-1-3-9-21;3-2(4,5)1(6)7/h1-5,8-11,13-16,27,29,36H,6-7,12,17-20,34H2,(H,35,40)(H,37,39);(H,6,7)/t27-,29+;/m1./s1
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| InChIKey |
ZOVGXRHGFWDKQE-KIIRSEDSSA-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