General Information of the Compound
| Compound ID |
CP0451149
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| Compound Name |
(9S,12S)-4-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-12-[3-(diaminomethylideneamino)propyl]-2,11,14,17-tetraoxo-1,3,5,10,13,18-hexazacyclodocos-4-ene-9-carboxamide
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| Formula |
C42H71N17O9
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| Molecular Weight |
958.14
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CCCNC(=N)NC(=O)NCCCCNC(=O)CCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C42H71N17O9/c1-24(2)22-31(38(67)56-28(9-6-20-51-40(46)47)36(65)57-30(34(43)63)23-25-11-13-26(60)14-12-25)58-37(66)29-10-7-21-52-41(48)59-42(68)53-18-4-3-17-49-32(61)15-16-33(62)54-27(35(64)55-29)8-5-19-50-39(44)45/h11-14,24,27-31,60H,3-10,15-23H2,1-2H3,(H2,43,63)(H,49,61)(H,54,62)(H,55,64)(H,56,67)(H,57,65)(H,58,66)(H4,44,45,50)(H4,46,47,51)(H4,48,52,53,59,68)/t27-,28-,29-,30-,31-/m0/s1
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| InChIKey |
JBCDYUYFYHWGEC-QKUYTOGTSA-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