General Information of the Compound
| Compound ID |
CP0240966
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| Compound Name |
(S)-2-((2S,3S)-2-(2-((S)-1-((S)-6-amino-2-((S)-2-amino-5-guanidinopentanamido)hexanoyl)-N-(4-hydroxyphenethyl)pyrrolidine-2-carboxamido)acetamido)-3-methylpentanamido)-4-methylpentanoic acid
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| Structure |
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| Formula |
C39H66N10O8
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| Molecular Weight |
803.019
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)CN(CCc1ccc(O)cc1)C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(O)=O
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| InChI |
InChI=1S/C39H66N10O8/c1-5-25(4)33(35(53)46-30(38(56)57)22-24(2)3)47-32(51)23-48(21-17-26-13-15-27(50)16-14-26)37(55)31-12-9-20-49(31)36(54)29(11-6-7-18-40)45-34(52)28(41)10-8-19-44-39(42)43/h13-16,24-25,28-31,33,50H,5-12,17-23,40-41H2,1-4H3,(H,45,52)(H,46,53)(H,47,51)(H,56,57)(H4,42,43,44)/t25-,28-,29-,30-,31-,33-/m0/s1
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| InChIKey |
HNTMSUWIPLVWMX-KECVWQCXSA-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: PT02429, Neurotensin receptor type 1
Protein ID: PT02626, Neurotensin receptor type 2