Compound Synopsis
Compound Overview
Bioactivity Data Summary
Protein Affinity Profile
Cellline Sensitivity Profile

1017636 - Overview - Compound Synopsis

Synonyms
Molecular Formula
C69H95N18O46P7S
InChI
InChI=1S/C69H95N18O46P7S/c1-31-20-84(66(96)77-59(31)89)55-14-36(127-134(100,101)102)48(126-55)30-119-140(113,141-12-8-70)133-41-19-58(87-23-34(4)62(92)80-69(87)99)125-47(41)29-118-139(111,112)132-40-18-57(86-22-33(3)61(91)79-68(86)98)124-46(40)28-117-138(109,110)131-39-17-56(85-21-32(2)60(90)78-67(85)97)123-45(39)27-116-137(107,108)130-38-16-54(83-11-7-51(73)76-65(83)95)122-44(38)26-115-136(105,106)129-37-15-53(82-10-6-50(72)75-64(82)94)121-43(37)25-114-135(103,104)128-35-13-52(120-42(35)24-88)81-9-5-49(71)74-63(81)93/h5-7,9-11,20-23,35-48,52-58,88H,8,12-19,24-30,70H2,1-4H3,(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H2,71,74,93)(H2,72,75,94)(H2,73,76,95)(H,77,89,96)(H,78,90,97)(H,79,91,98)(H,80,92,99)(H2,100,101,102)/t35-,36-,37-,38-,39-,40-,41-,42+,43+,44+,45+,46+,47+,48+,52+,53+,54+,55+,56+,57+,58+,140+/m0/s1
Smiles
Cc1cn([C@H]2C[C@H](OP(=O)(O)O)[C@@H](CO[P@](=O)(O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)SCCN)O2)c(=O)[nH]c1=O
Cross References
UniChem27274432
canSAR1017636
ChEMBLCHEMBL2058551
Commercially Available
Unknown


MOLECULAR_WEIGHT ALOGP HBOND_DONORS HBOND_ACCEPTORS ATOMS CONTAINS_TOXICOPHORE
Properties 2160.35318497-2.866322064236No