General Information of the Compound
| Compound ID |
CP0860060
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| Compound Name |
(S)-1-((S)-2-((S)-2-(1-((3S,6S,9S,12S)-3-((1H-imidazol-4-yl)methyl)-6-((1H-indol-3-yl)methyl)-12-(4-hydroxybenzyl)-9-(hydroxymethyl)-1,4,7,10-tetraoxo-1-((S)-5-oxopyrrolidin-2-yl)-2,5,8,11-tetraazatridecanamido)cyclohexanecarboxamido)-4-methylpentanamido)-5-guanidinopentanoyl)-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C60H83N17O13
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| Molecular Weight |
1250.43
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCC(=O)N2)CCCCC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
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| InChI |
InChI=1S/C60H83N17O13/c1-33(2)24-42(51(83)70-41(12-8-22-65-59(62)63)57(89)77-23-9-13-47(77)56(88)67-30-48(61)80)75-58(90)60(20-6-3-7-21-60)76-55(87)43(25-34-14-16-37(79)17-15-34)71-54(86)46(31-78)74-52(84)44(26-35-28-66-39-11-5-4-10-38(35)39)72-53(85)45(27-36-29-64-32-68-36)73-50(82)40-18-19-49(81)69-40/h4-5,10-11,14-17,28-29,32-33,40-47,66,78-79H,3,6-9,12-13,18-27,30-31H2,1-2H3,(H2,61,80)(H,64,68)(H,67,88)(H,69,81)(H,70,83)(H,71,86)(H,72,85)(H,73,82)(H,74,84)(H,75,90)(H,76,87)(H4,62,63,65)/t40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
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| InChIKey |
WCLKTXBTBXBVSK-YFWBWJTRSA-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