amy-101 Report issue

Small molecule Experimental

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Chemistry

Mol. Mass

1789.09

ALogP

Missing data

Rule of 5

Missing data

Rule of 3

Missing data
Details
  • SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@H](CC4=CNC5=C4C=CC=C5)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC6=CN(C)C7=C6C=CC=C7)NC(=O)[C@@H](NC2=O)C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(N)=O
  • InChIKey: MUSGYEMSJUFFHT-UWABRSFTSA-N
    1S/C83H117N23O18S2/c1-11-43(5)68(103-72(114)53(84)30-46-23-25-50(107)26-24-46)80(122)100-61-39-125-126-40-62(82(124)106(10)69(70(86)112)44(6)12-2)101-73(115)55(21-17-29-90-83(87)88)94-76(118)58(33-49-36-89-41-92-49)96-71(113)45(7)93-65(109)38-105(9)81(123)60(31-47-35-91-54-20-15-13-18-51(47)54)99-77(119)59(34-66(110)111)97-74(116)56(27-28-64(85)108)95-75(117)57(98-79(121)67(42(3)4)102-78(61)120)32-48-37-104(8)63-22-16-14-19-52(48)63/h13-16,18-20,22-26,35-37,41-45,53,55-62,67-69,91,107H,11-12,17,21,27-34,38-40,84H2,1-10H3,(H2,85,108)(H2,86,112)(H,89,92)(H,93,109)(H,94,118)(H,95,117)(H,96,113)(H,97,116)(H,98,121)(H,99,119)(H,100,122)(H,101,115)(H,102,120)(H,103,114)(H,110,111)(H4,87,88,90)/t43-,44-,45-,53+,55-,56-,57-,58-,59-,60-,61-,62-,67-,68-,69-/m0/s1
  • Chirality: Single Stereoisomer
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL4297260   ChEMBL
amy-101

4Z4DFR9BX7   NCATS
amy-101 *

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