General Information of the Compound
| Compound ID |
CP0949461
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| Compound Name |
2-[4-[2-[[2-[4-[[(1S)-4-amino-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[2-[[(1S)-2-[[(1S)-1-benzyl-2-[[(1S)-1-carbamoyl-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-(1H-imidazol-4-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]carbamoyl]anilino]-2-oxo-ethyl]amino]-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 |
C72H99N19O18
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| Molecular Weight |
1518.699
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)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)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/C72H99N19O18/c1-42(2)29-53(65(74)102)84-70(107)54(30-45-11-7-6-8-12-45)85-71(108)56(32-49-34-75-41-79-49)82-59(94)36-78-72(109)64(43(3)4)87-66(103)44(5)80-69(106)55(31-47-33-76-51-14-10-9-13-50(47)51)86-68(105)52(19-20-57(73)92)83-67(104)46-15-17-48(18-16-46)81-58(93)35-77-60(95)37-88-21-23-89(38-61(96)97)25-27-91(40-63(100)101)28-26-90(24-22-88)39-62(98)99/h6-18,33-34,41-44,52-56,64,76H,19-32,35-40H2,1-5H3,(H2,73,92)(H2,74,102)(H,75,79)(H,77,95)(H,78,109)(H,80,106)(H,81,93)(H,82,94)(H,83,104)(H,84,107)(H,85,108)(H,86,105)(H,87,103)(H,96,97)(H,98,99)(H,100,101)/t44-,52-,53-,54-,55-,56-,64-/m0/s1
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| InChIKey |
ZJXVOWMCTPMTQE-ANJPDTGOSA-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