General Information of the Compound
| Compound ID |
CP0455277
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| Compound Name |
(4R)-5-[[(2S)-1-[[(2S)-1-[[3-[[(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]-3-oxopropyl]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 |
C66H90N14O20
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| Molecular Weight |
1399.524
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=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/C66H90N14O20/c1-3-4-13-47(64(98)76-52(34-56(86)87)66(100)74-49(60(67)94)31-41-10-6-5-7-11-41)73-65(99)51(33-43-35-69-46-14-9-8-12-45(43)46)72-53(82)21-22-68-62(96)50(32-42-15-17-44(81)18-16-42)75-61(95)40(2)70-63(97)48(19-20-55(84)85)71-54(83)36-77-23-25-78(37-57(88)89)27-29-80(39-59(92)93)30-28-79(26-24-77)38-58(90)91/h5-12,14-18,35,40,47-52,69,81H,3-4,13,19-34,36-39H2,1-2H3,(H2,67,94)(H,68,96)(H,70,97)(H,71,83)(H,72,82)(H,73,99)(H,74,100)(H,75,95)(H,76,98)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93)/t40-,47-,48+,49-,50-,51-,52-/m0/s1
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| InChIKey |
OITVRKLMHCTFPW-CHAFCVGSSA-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