General Information of the Compound
| Compound ID |
CP0894371
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| Compound Name |
(5S)-6-(benzylamino)-5-[(4R)-4-[(1,1'-biphenyl-4-ylcarbonyl)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 |
C40H40F3N5O5
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| Molecular Weight |
727.784
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| Canonical SMILES |
NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C38H39N5O3.C2HF3O2/c39-22-10-9-17-35(37(45)40-24-26-11-3-1-4-12-26)43-25-34-31(30-15-7-8-16-32(30)41-34)23-33(38(43)46)42-36(44)29-20-18-28(19-21-29)27-13-5-2-6-14-27;3-2(4,5)1(6)7/h1-8,11-16,18-21,33,35,41H,9-10,17,22-25,39H2,(H,40,45)(H,42,44);(H,6,7)/t33-,35+;/m1./s1
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| InChIKey |
MWTMCVFKRUPDMO-WUVDXXIJSA-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