General Information of the Compound
| Compound ID |
CP0851108
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| Compound Name |
(5S)-6-(benzylamino)-6-oxo-5-((4R)-3-oxo-4-(4-(phenylsulfonyl)piperazine-1-carboxamido)-4,5-dihydroazepino[3,4-b]indol-2(1H,3H,10H)-yl)hexan-1-aminium trifluoroacetate
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| Structure |
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| Formula |
C38H44F3N7O7S
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| Molecular Weight |
799.873
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| Canonical SMILES |
NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C36H43N7O5S.C2HF3O2/c37-18-10-9-17-33(34(44)38-24-26-11-3-1-4-12-26)43-25-32-29(28-15-7-8-16-30(28)39-32)23-31(35(43)45)40-36(46)41-19-21-42(22-20-41)49(47,48)27-13-5-2-6-14-27;3-2(4,5)1(6)7/h1-8,11-16,31,33,39H,9-10,17-25,37H2,(H,38,44)(H,40,46);(H,6,7)/t31-,33+;/m1./s1
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| InChIKey |
ZUFOINAHHJZEII-YJSKTQEYSA-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