General Information of the Compound
| Compound ID |
CP0456309
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| Compound Name |
(S)-2-((2S,3S)-2-((S)-2-((S)-1-((S)-2-((S)-2-amino-5-guanidinopentanamido)-5-guanidinopentanoyl)pyrrolidine-2-carboxamido)-4-(4-hydroxyphenyl)butanamido)-3-methylpentanamido)-4-methylpentanoic acid
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| Structure |
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| Formula |
C39H66N12O8
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| Molecular Weight |
831.033
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(O)=O
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| InChI |
InChI=1S/C39H66N12O8/c1-5-23(4)31(35(56)49-29(37(58)59)21-22(2)3)50-33(54)27(17-14-24-12-15-25(52)16-13-24)47-34(55)30-11-8-20-51(30)36(57)28(10-7-19-46-39(43)44)48-32(53)26(40)9-6-18-45-38(41)42/h12-13,15-16,22-23,26-31,52H,5-11,14,17-21,40H2,1-4H3,(H,47,55)(H,48,53)(H,49,56)(H,50,54)(H,58,59)(H4,41,42,45)(H4,43,44,46)/t23-,26-,27-,28-,29-,30-,31-/m0/s1
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| InChIKey |
PCBPTHDFBQRYJN-VGPFALITSA-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