General Information of the Compound
| Compound ID |
CP0858086
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| Compound Name |
(3S,6S,9S,12S)-12-((S)-1-((S)-1-amino-1-oxo-5-phenylpentan-2-ylamino)-3-(2'-ethyl-4'-methoxybiphenyl-4-yl)-1-oxopropan-2-ylcarbamoyl)-1-((4R,10S,13S)-13-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)-10-(2-carboxyethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecan-4-yl)-3-(2-fluorobenzyl)-6-((R)-1-hydroxyethyl)-9-(hydroxymethyl)-3-methyl-1,4,7,10-tetraoxo-2,5,8,11-tetraazatetradecan-14-oic acid
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| Structure |
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| Formula |
C69H87FN14O18S2
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| Molecular Weight |
1483.667
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| Canonical SMILES |
CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@@H]2CSSC[C@@H](NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N2)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
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| InChI |
InChI=1S/C69H87FN14O18S2/c1-5-40-27-44(102-4)22-23-45(40)41-20-18-39(19-21-41)26-50(62(95)77-48(59(72)92)17-11-14-38-12-7-6-8-13-38)79-63(96)51(29-57(90)91)80-64(97)52(33-85)81-67(100)58(37(2)86)83-68(101)69(3,30-42-15-9-10-16-46(42)70)84-66(99)54-35-104-103-34-53(82-60(93)47(71)28-43-31-73-36-75-43)65(98)78-49(24-25-56(88)89)61(94)74-32-55(87)76-54/h6-10,12-13,15-16,18-23,27,31,36-37,47-54,58,85-86H,5,11,14,17,24-26,28-30,32-35,71H2,1-4H3,(H2,72,92)(H,73,75)(H,74,94)(H,76,87)(H,77,95)(H,78,98)(H,79,96)(H,80,97)(H,81,100)(H,82,93)(H,83,101)(H,84,99)(H,88,89)(H,90,91)/t37-,47+,48+,49+,50+,51+,52+,53-,54+,58+,69+/m1/s1
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| InChIKey |
KDRCAHUBNIAWGX-HUKZQLBGSA-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