General Information of the Compound
| Compound ID |
CP0403408
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| Compound Name |
(3S)-4-[[(2S)-1-[[(1R)-2-[1-(2-adamantyloxycarbonyl)indol-3-yl]-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-2-[2-[(2S)-1-[[2-[[(2R)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C64H77N9O15
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| Molecular Weight |
1212.368
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O)C(=O)N[C@H](Cc1cn(C(=O)OC2C3CC4CC(C3)CC2C4)c2ccccc12)C(O)=O
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| InChI |
InChI=1S/C64H77N9O15/c1-3-4-18-47(59(80)70-52(63(85)86)32-44-35-73(53-19-12-11-17-46(44)53)64(87)88-56-42-25-40-24-41(27-42)28-43(56)26-40)67-60(81)48(33-55(76)77)68-61(82)50(30-38-15-9-6-10-16-38)72-71-49(29-37-13-7-5-8-14-37)58(79)65-34-54(75)66-36(2)57(78)69-51(62(83)84)31-39-20-22-45(74)23-21-39/h5-17,19-23,35-36,40-43,47-52,56,71-72,74H,3-4,18,24-34H2,1-2H3,(H,65,79)(H,66,75)(H,67,81)(H,68,82)(H,69,78)(H,70,80)(H,76,77)(H,83,84)(H,85,86)/t36-,40?,41?,42?,43?,47+,48+,49+,50+,51+,52-,56?/m1/s1
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| InChIKey |
VEGZKBKISJJLJC-FCVZMFCYSA-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: PT00958, Cholecystokinin receptor type A
Protein ID: PT01200, Delta-type opioid receptor
Protein ID: PT01124, Gastrin/cholecystokinin type B receptor
Protein ID: PT01549, Mu-type opioid receptor