General Information of the Compound
| Compound ID |
CP0961151
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| Compound Name |
N-[[3beta,5beta,12alpha)-3-[[[4,7,10-Trls[carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]amino]-glycyl-4-aminobenzoyl-L-leucyl-L-tryptophyl-L-alanyl-L-valinyl-glycyl-L-serinyl-L-phenylalanyl-L-methioninamide
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| Structure |
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| Formula |
C66H100N16O18S
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| Molecular Weight |
1437.687
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(NC(=O)CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(C)C)C(N)=O
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| InChI |
InChI=1S/C66H100N16O18S/c1-38(2)27-48(75-61(95)42-13-15-44(16-14-42)72-52(84)31-69-54(86)33-79-18-20-80(34-55(87)88)22-24-82(36-57(91)92)25-23-81(21-19-79)35-56(89)90)64(98)77-50(29-43-30-68-46-12-10-9-11-45(43)46)62(96)71-41(7)60(94)78-58(40(5)6)66(100)70-32-53(85)73-51(37-83)65(99)76-49(28-39(3)4)63(97)74-47(59(67)93)17-26-101-8/h9-16,30,38-41,47-51,58,68,83H,17-29,31-37H2,1-8H3,(H2,67,93)(H,69,86)(H,70,100)(H,71,96)(H,72,84)(H,73,85)(H,74,97)(H,75,95)(H,76,99)(H,77,98)(H,78,94)(H,87,88)(H,89,90)(H,91,92)/t41-,47-,48-,49-,50-,51-,58-/m0/s1
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| InChIKey |
XGZCOTBCLPHUCR-VSSOLUDDSA-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