General Information of the Compound
| Compound ID |
CP0965952
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| Compound Name |
(S)-2-((S)-2-((S)-6-acetamido-2-((S)-2-acetamido-3-(4-hydroxyphenyl)propanamido)hexanamido)-3-(1H-indol-3-yl)propanamido)-N1-((6S,9S,15S,18S)-1-amino-6-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)-15-benzyl-19-hydroxy-1-imino-9-isobutyl-8,11,14,17-tetraoxo-2,7,10,13,16-pentaazanonadecan-18-yl)succinamide
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| Structure |
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| Formula |
C69H93N17O16
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| Molecular Weight |
1416.606
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)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/C69H93N17O16/c1-38(2)29-52(64(98)81-50(18-12-28-75-69(72)73)62(96)82-51(60(71)94)30-42-19-23-45(90)24-20-42)79-59(93)36-77-61(95)53(31-41-13-6-5-7-14-41)83-68(102)57(37-87)86-67(101)56(34-58(70)92)85-66(100)55(33-44-35-76-48-16-9-8-15-47(44)48)84-63(97)49(17-10-11-27-74-39(3)88)80-65(99)54(78-40(4)89)32-43-21-25-46(91)26-22-43/h5-9,13-16,19-26,35,38,49-57,76,87,90-91H,10-12,17-18,27-34,36-37H2,1-4H3,(H2,70,92)(H2,71,94)(H,74,88)(H,77,95)(H,78,89)(H,79,93)(H,80,99)(H,81,98)(H,82,96)(H,83,102)(H,84,97)(H,85,100)(H,86,101)(H4,72,73,75)/t49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1
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| InChIKey |
FKMXXGBASRGAEA-WIVDLTSQSA-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