General Information of the Compound
| Compound ID |
CP0851109
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| Compound Name |
(5S)-6-(benzylamino)-6-oxo-5-[(4R)-3-oxo-4-({[4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]carbonyl}amino)-3,4,5,10-tetrahydroazepino[3,4-b]indol-2(1H)-yl]hexan-1-aminium trifluoroacetate
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| Structure |
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| Formula |
C40H45F3N8O6
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| Molecular Weight |
790.844
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| Canonical SMILES |
NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1=O.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C38H44N8O4.C2HF3O2/c39-19-9-8-16-34(35(47)40-23-25-10-2-1-3-11-25)45-24-32-28(27-12-4-5-13-29(27)41-32)22-31(36(45)48)43-37(49)44-20-17-26(18-21-44)46-33-15-7-6-14-30(33)42-38(46)50;3-2(4,5)1(6)7/h1-7,10-15,26,31,34,41H,8-9,16-24,39H2,(H,40,47)(H,42,50)(H,43,49);(H,6,7)/t31-,34+;/m1./s1
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| InChIKey |
NOTDOBQQTIMATG-BRMBYNPVSA-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