General Information of the Compound
| Compound ID |
CP0391609
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| Compound Name |
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[6-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylselanylacetyl)amino]pentanoyl]amino]hexanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C49H65N11O9SSe
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| Molecular Weight |
1063.154
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCCNC(=O)[C@H](CCCNC(N)=N)NC(=O)C[Se]c1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C49H65N11O9SSe/c1-70-25-22-37(46(67)60-40(28-43(63)64)48(69)59-38(44(50)65)26-31-14-5-2-6-15-31)58-47(68)39(27-32-29-55-35-19-11-10-18-34(32)35)57-41(61)21-9-4-12-23-53-45(66)36(20-13-24-54-49(51)52)56-42(62)30-71-33-16-7-3-8-17-33/h2-3,5-8,10-11,14-19,29,36-40,55H,4,9,12-13,20-28,30H2,1H3,(H2,50,65)(H,53,66)(H,56,62)(H,57,61)(H,58,68)(H,59,69)(H,60,67)(H,63,64)(H4,51,52,54)/t36-,37-,38-,39-,40-/m0/s1
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| InChIKey |
QERWNQNUXMBYON-HECCNADXSA-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