General Information of the Compound
| Compound ID |
CP0957963
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| Compound Name |
2-[4-[2-[[2-[[(1S)-4-amino-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[2-[[(1S)-2-[[(1S)-1-[[(1S)-1-carbamoyl-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]amino]-2-oxo-ethyl]-dimethyl-$l'5-azanyl]-2-oxo-ethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
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| Structure |
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| Formula |
C63H99N18O17S+
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| Molecular Weight |
1412.661
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)C[N+](C)(C)C(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(C)C)C(N)=O
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| InChI |
InChI=1S/C63H98N18O17S/c1-37(2)25-46(61(96)73-44(57(65)92)15-24-99-8)74-62(97)48(27-41-29-66-36-69-41)72-50(83)30-68-63(98)56(38(3)4)76-58(93)39(5)70-60(95)47(26-40-28-67-43-12-10-9-11-42(40)43)75-59(94)45(13-14-49(64)82)71-51(84)35-81(6,7)52(85)31-77-16-18-78(32-53(86)87)20-22-80(34-55(90)91)23-21-79(19-17-77)33-54(88)89/h9-12,28-29,36-39,44-48,56,67H,13-27,30-35H2,1-8H3,(H15-,64,65,66,68,69,70,71,72,73,74,75,76,82,83,84,86,87,88,89,90,91,92,93,94,95,96,97,98)/p+1/t39-,44-,45-,46-,47-,48-,56-/m0/s1
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| InChIKey |
HQKAZVPPYCFTRC-QQAYPLQKSA-O
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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