General Information of the Compound
| Compound ID |
CP0014335
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| Compound Name |
3-[(1R,4S,7S,13S,16S,19R,22S,25S,28S,31S,37S,40S,43S,46R,55S,58S,70R)-22-(2-amino-2-oxoethyl)-43-[(2S)-butan-2-yl]-16-(3-carbamimidamidopropyl)-7,28-bis(carboxymethyl)-4-(hydroxymethyl)-25-[(4-hydroxyphenyl)methyl]-31-(1H-imidazol-4-ylmethyl)-55,58-dimethyl-2,5,8,14,17,20,23,26,29,32,38,41,44,47,50,53,56,59,62,65,68,71-docosaoxo-74,75,78,79-tetrathia-3,6,9,15,18,21,24,27,30,33,39,42,45,48,51,54,57,60,63,66,69,72-docosazapentacyclo[44.26.4.419,70.09,13.033,37]octacontan-40-yl]propanoic acid
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| Structure |
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| Formula |
C85H122N28O31S4
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| Molecular Weight |
2160.344
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)[C@H](CSSC[C@H](NC3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)NC1=O
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| InChI |
InChI=1S/C85H122N28O31S4/c1-5-38(2)67-82(142)110-52-33-145-147-36-55-79(139)107-51(32-114)76(136)106-50(25-66(126)127)84(144)113-20-8-10-56(113)80(140)100-44(9-6-18-90-85(87)88)71(131)108-54(35-148-146-34-53(77(137)109-55)99-63(121)31-93-59(117)27-91-60(118)28-94-68(128)39(3)98-69(129)40(4)97-62(120)30-92-61(119)29-95-70(52)130)78(138)103-47(23-58(86)116)74(134)102-46(21-41-12-14-43(115)15-13-41)73(133)104-48(24-65(124)125)75(135)105-49(22-42-26-89-37-96-42)83(143)112-19-7-11-57(112)81(141)101-45(72(132)111-67)16-17-64(122)123/h12-15,26,37-40,44-57,67,114-115H,5-11,16-25,27-36H2,1-4H3,(H2,86,116)(H,89,96)(H,91,118)(H,92,119)(H,93,117)(H,94,128)(H,95,130)(H,97,120)(H,98,129)(H,99,121)(H,100,140)(H,101,141)(H,102,134)(H,103,138)(H,104,133)(H,105,135)(H,106,136)(H,107,139)(H,108,131)(H,109,137)(H,110,142)(H,111,132)(H,122,123)(H,124,125)(H,126,127)(H4,87,88,90)/t38-,39-,40-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,67-/m0/s1
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| InChIKey |
YCVIVKQQWUQCJZ-XQXVBSQHSA-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