General Information of the Compound
| Compound ID |
CP0476285
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| Compound Name |
(4R)-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid
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| Structure |
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| Formula |
C65H88N14O20
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| Molecular Weight |
1385.497
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(O)=O)NC(=O)CN1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C65H88N14O20/c1-3-4-13-46(63(97)75-51(32-55(85)86)65(99)73-48(59(66)93)29-40-10-6-5-7-11-40)72-64(98)50(31-42-33-67-45-14-9-8-12-44(42)45)71-52(81)34-68-61(95)49(30-41-15-17-43(80)18-16-41)74-60(94)39(2)69-62(96)47(19-20-54(83)84)70-53(82)35-76-21-23-77(36-56(87)88)25-27-79(38-58(91)92)28-26-78(24-22-76)37-57(89)90/h5-12,14-18,33,39,46-51,67,80H,3-4,13,19-32,34-38H2,1-2H3,(H2,66,93)(H,68,95)(H,69,96)(H,70,82)(H,71,81)(H,72,98)(H,73,99)(H,74,94)(H,75,97)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)/t39-,46-,47+,48-,49-,50-,51-/m0/s1
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| InChIKey |
ZIDFYXVTCXLOGQ-SGACFCDWSA-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