General Information of the Compound
| Compound ID |
CP0456308
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| Compound Name |
(S)-2-((2S,3S)-2-(2-((S)-1-((S)-2-((S)-2-amino-5-guanidinopentanamido)-5-guanidinopentanoyl)-N-(2-(pyridin-2-yl)ethyl)pyrrolidine-2-carboxamido)acetamido)-3-methylpentanamido)-4-methylpentanoic acid
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| Structure |
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| Formula |
C38H65N13O7
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| Molecular Weight |
816.022
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)CN(CCc1ccccn1)C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)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/C38H65N13O7/c1-5-24(4)31(33(54)48-28(36(57)58)21-23(2)3)49-30(52)22-50(20-15-25-11-6-7-16-44-25)35(56)29-14-10-19-51(29)34(55)27(13-9-18-46-38(42)43)47-32(53)26(39)12-8-17-45-37(40)41/h6-7,11,16,23-24,26-29,31H,5,8-10,12-15,17-22,39H2,1-4H3,(H,47,53)(H,48,54)(H,49,52)(H,57,58)(H4,40,41,45)(H4,42,43,46)/t24-,26-,27-,28-,29-,31-/m0/s1
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| InChIKey |
GIULXLCPBNSDKB-RUNCYGCVSA-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