General Information of the Compound
| Compound ID |
CP0754744
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| Compound Name |
(S)-2-((3S,6S,9S,12S)-1-((3R,6S,9S,12S,15S,18S)-9-((1H-indol-3-yl)methyl)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-((R)-1-hydroxyethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl)-3-(4-(2-aminoethoxy)benzyl)-12-(aminomethyl)-6-(naphthalen-2-ylmethyl)-1,4,7,10-tetraoxo-9-(3-ureidopropyl)-2,5,8,11-tetraazatridecanamido)-N1-(2-amino-2-oxoethyl)succinamide
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| Structure |
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| Formula |
C73H99N21O19S
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| Molecular Weight |
1606.79
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| Canonical SMILES |
CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
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| InChI |
InChI=1S/C73H99N21O19S/c1-37(95)61-72(111)91-53(31-43-34-82-46-11-6-5-10-45(43)46)69(108)87-48(19-21-57(76)97)64(103)93-56(36-114-27-23-50(84-38(2)96)65(104)86-49(66(105)94-61)20-22-58(77)98)71(110)89-51(29-39-14-17-44(18-15-39)113-26-24-74)68(107)88-52(30-40-13-16-41-8-3-4-9-42(41)28-40)67(106)85-47(12-7-25-81-73(80)112)63(102)92-55(33-75)70(109)90-54(32-59(78)99)62(101)83-35-60(79)100/h3-6,8-11,13-18,28,34,37,47-56,61,82,95H,7,12,19-27,29-33,35-36,74-75H2,1-2H3,(H2,76,97)(H2,77,98)(H2,78,99)(H2,79,100)(H,83,101)(H,84,96)(H,85,106)(H,86,104)(H,87,108)(H,88,107)(H,89,110)(H,90,109)(H,91,111)(H,92,102)(H,93,103)(H,94,105)(H3,80,81,112)/t37-,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,61+/m1/s1
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| InChIKey |
RSVKLNFEYOXLSV-QYUGSZHDSA-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