General Information of the Compound
| Compound ID |
CP0852833
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| Compound Name |
(5S)-5-[(4R)-4-(benzoylamino)-3-oxo-3,4,5,10-tetrahydroazepino[3,4-b]indol-2(1H)-yl]-6-(benzylamino)-6-oxohexan-1-aminium trifluoroacetate
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| Structure |
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| Formula |
C34H36F3N5O5
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| Molecular Weight |
651.686
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| Canonical SMILES |
NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)c2ccccc2)C1=O.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C32H35N5O3.C2HF3O2/c33-18-10-9-17-29(31(39)34-20-22-11-3-1-4-12-22)37-21-28-25(24-15-7-8-16-26(24)35-28)19-27(32(37)40)36-30(38)23-13-5-2-6-14-23;3-2(4,5)1(6)7/h1-8,11-16,27,29,35H,9-10,17-21,33H2,(H,34,39)(H,36,38);(H,6,7)/t27-,29+;/m1./s1
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| InChIKey |
DGURFCUMIPDLKP-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