General Information of the Compound
Compound ID |
CP0401062
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Compound Name |
N-[(2S)-1-[[(8S,11S,14R,17S,20R)-8-benzyl-11,17-bis[3-(diaminomethylideneamino)propyl]-7,10,13,16,19-pentaoxo-14-(sulfanylmethyl)-3,22-dithia-6,9,12,15,18-pentazabicyclo[22.3.1]octacosa-1(28),24,26-trien-20-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]hexadecanamide
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Structure |
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Formula |
C68H99N13O7S3
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Molecular Weight |
1306.825
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Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@H]1CSCc2cccc(CSCCNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC1=O)c2
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InChI |
InChI=1S/C68H99N13O7S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-37-58(82)81-60(59(51-31-19-15-20-32-51)52-33-21-16-22-34-52)66(88)80-57-47-91-46-50-30-24-29-49(42-50)45-90-41-40-73-61(83)55(43-48-27-17-14-18-28-48)78-62(84)53(35-25-38-74-67(69)70)76-64(86)56(44-89)79-63(85)54(77-65(57)87)36-26-39-75-68(71)72/h14-22,24,27-34,42,53-57,59-60,89H,2-13,23,25-26,35-41,43-47H2,1H3,(H,73,83)(H,76,86)(H,77,87)(H,78,84)(H,79,85)(H,80,88)(H,81,82)(H4,69,70,74)(H4,71,72,75)/t53-,54-,55-,56-,57-,60-/m0/s1
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InChIKey |
HORQTTVKVIGZSL-NDJFKKAKSA-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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PubChem ID | |||||||||||||||||||
ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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