General Information of the Compound
| Compound ID |
CP0372167
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| Compound Name |
(S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-2-butyl-15-(4-hydroxy-2,6-dimethylphenyl)-11-methyl-4,7,10,13-tetraoxo-3,6,9,12-tetraazapentadecane)-N-((S)-1-((S)-1-(3,4-dimethoxybenzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-ylamino)-4-methyl-1-oxopentan-2-yl)pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C62H82N10O11
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| Molecular Weight |
1143.397
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc(OC)c(OC)c1
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| InChI |
InChI=1S/C62H82N10O11/c1-9-10-20-48(69-60(79)50(29-40-17-12-11-13-18-40)68-55(74)35-66-56(75)39(6)67-57(76)46(63)32-45-37(4)27-43(73)28-38(45)5)62(81)72-25-16-22-52(72)61(80)71-49(26-36(2)3)59(78)70-51(31-42-34-64-47-21-15-14-19-44(42)47)58(77)65-33-41-23-24-53(82-7)54(30-41)83-8/h11-15,17-19,21,23-24,27-28,30,34,36,39,46,48-52,64,73H,9-10,16,20,22,25-26,29,31-33,35,63H2,1-8H3,(H,65,77)(H,66,75)(H,67,76)(H,68,74)(H,69,79)(H,70,78)(H,71,80)/t39-,46+,48+,49+,50+,51+,52+/m1/s1
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| InChIKey |
NOIBJKOGTIRXOG-CDKLIATISA-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: PT01200, Delta-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor
Protein ID: PT01410, Substance-P receptor
Protein ID: PT02240, Substance-P receptor