General Information of the Compound
Compound ID |
CP0956874
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Compound Name |
(3S,6S,9S,12S)-1-((3R,6S,9S,12S,15S,18S)-9-((1H-indol-3-yl)methyl)-18-((S)-2-acetamido-3-(naphthalen-2-yl)propanamido)-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)-12-((S)-4-amino-1-((S)-1,4-diamino-1,4-dioxobutan-2-ylamino)-1,4-dioxobutan-2-ylcarbamoyl)-9-(4-aminobutyl)-3-(4-(2-aminoethoxy)benzyl)-9-methyl-6-(naphthalen-2-ylmethyl)-1,4,7,10-tetraoxo-2,5,8,11-tetraazapentadecan-15-oic acid
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Structure |
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Formula |
C91H117N21O22S
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Molecular Weight |
1889.129
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Canonical SMILES |
CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=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@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(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/C91H117N21O22S/c1-48(113)77-89(132)108-69(43-57-46-99-60-17-9-8-16-59(57)60)85(128)102-61(26-29-72(94)115)79(122)109-71(47-135-37-32-64(81(124)101-62(82(125)111-77)27-30-73(95)116)103-83(126)66(100-49(2)114)41-51-18-22-53-12-4-6-14-55(53)38-51)87(130)105-67(40-50-20-24-58(25-21-50)134-36-35-93)84(127)106-68(42-52-19-23-54-13-5-7-15-56(54)39-52)88(131)112-91(3,33-10-11-34-92)90(133)110-63(28-31-76(119)120)80(123)107-70(45-75(97)118)86(129)104-65(78(98)121)44-74(96)117/h4-9,12-25,38-39,46,48,61-71,77,99,113H,10-11,26-37,40-45,47,92-93H2,1-3H3,(H2,94,115)(H2,95,116)(H2,96,117)(H2,97,118)(H2,98,121)(H,100,114)(H,101,124)(H,102,128)(H,103,126)(H,104,129)(H,105,130)(H,106,127)(H,107,123)(H,108,132)(H,109,122)(H,110,133)(H,111,125)(H,112,131)(H,119,120)/t48-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,77+,91+/m1/s1
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InChIKey |
BZPVGXMFDAWMOB-VRLJZVFLSA-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