General Information of the Compound
| Compound ID |
CP0894372
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| Compound Name |
(5S)-5-[(4R)-4-{[(1-benzoylpiperidin-4-yl)carbonyl]amino}-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 |
C40H45F3N6O6
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| Molecular Weight |
762.83
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| Canonical SMILES |
NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)C2CCN(C(=O)c3ccccc3)CC2)C1=O.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C38H44N6O4.C2HF3O2/c39-20-10-9-17-34(36(46)40-24-26-11-3-1-4-12-26)44-25-33-30(29-15-7-8-16-31(29)41-33)23-32(38(44)48)42-35(45)27-18-21-43(22-19-27)37(47)28-13-5-2-6-14-28;3-2(4,5)1(6)7/h1-8,11-16,27,32,34,41H,9-10,17-25,39H2,(H,40,46)(H,42,45);(H,6,7)/t32-,34+;/m1./s1
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| InChIKey |
UAAHGKIBNJJSAH-JVTBPUHLSA-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