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

1004643 - Overview - Compound Synopsis

Synonyms
Molecular Formula
C156H193N36O106P11
InChI
InChI=1S/C156H193N36O106P11/c157-25-1-49-241-73-253-121-109(206)86(277-133(121)181-37-13-97(194)169-145(181)207)62-265-299(219,220)289-111-88(279-135(123(111)255-75-243-51-3-27-159)183-39-15-99(196)171-147(183)209)64-267-301(223,224)291-113-90(281-137(125(113)257-77-245-53-5-29-161)185-41-17-101(198)173-149(185)211)66-269-303(227,228)293-115-92(283-139(127(115)259-79-247-55-7-31-163)187-43-19-103(200)175-151(187)213)68-271-305(231,232)295-117-94(285-141(129(117)261-81-249-57-9-33-165)189-45-21-105(202)177-153(189)215)70-273-307(235,236)297-119-96(287-143(131(119)263-83-251-59-11-35-167)191-47-23-107(204)179-155(191)217)72-275-309(239,240)298-120-95(286-144(132(120)264-84-252-60-12-36-168)192-48-24-108(205)180-156(192)218)71-274-308(237,238)296-118-93(284-142(130(118)262-82-250-58-10-34-166)190-46-22-106(203)178-154(190)216)69-272-306(233,234)294-116-91(282-140(128(116)260-80-248-56-8-32-164)188-44-20-104(201)176-152(188)214)67-270-304(229,230)292-114-89(280-138(126(114)258-78-246-54-6-30-162)186-42-18-102(199)174-150(186)212)65-268-302(225,226)290-112-87(278-136(124(112)256-76-244-52-4-28-160)184-40-16-100(197)172-148(184)210)63-266-300(221,222)288-110-85(61-193)276-134(122(110)254-74-242-50-2-26-158)182-38-14-98(195)170-146(182)208/h13-24,37-48,85-96,109-144,193,206H,1-12,49-84H2,(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H,169,194,207)(H,170,195,208)(H,171,196,209)(H,172,197,210)(H,173,198,211)(H,174,199,212)(H,175,200,213)(H,176,201,214)(H,177,202,215)(H,178,203,216)(H,179,204,217)(H,180,205,218)/t85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-/m1/s1
Smiles
N#CCCOCO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[C@@H]2[C@@H](COP(=O)(O)O[C@@H]3[C@@H](COP(=O)(O)O[C@@H]4[C@@H](COP(=O)(O)O[C@@H]5[C@@H](COP(=O)(O)O[C@@H]6[C@@H](COP(=O)(O)O[C@@H]7[C@@H](COP(=O)(O)O[C@@H]8[C@@H](COP(=O)(O)O[C@@H]9[C@@H](COP(=O)(O)O[C@@H]%10[C@@H](COP(=O)(O)O[C@@H]%11[C@@H](COP(=O)(O)O[C@@H]%12[C@@H](CO)O[C@@H](n%13ccc(=O)[nH]c%13=O)[C@@H]%12OCOCCC#N)O[C@@H](n%12ccc(=O)[nH]c%12=O)[C@@H]%11OCOCCC#N)O[C@@H](n%11ccc(=O)[nH]c%11=O)[C@@H]%10OCOCCC#N)O[C@@H](n%10ccc(=O)[nH]c%10=O)[C@@H]9OCOCCC#N)O[C@@H](n9ccc(=O)[nH]c9=O)[C@@H]8OCOCCC#N)O[C@@H](n8ccc(=O)[nH]c8=O)[C@@H]7OCOCCC#N)O[C@@H](n7ccc(=O)[nH]c7=O)[C@@H]6OCOCCC#N)O[C@@H](n6ccc(=O)[nH]c6=O)[C@@H]5OCOCCC#N)O[C@@H](n5ccc(=O)[nH]c5=O)[C@@H]4OCOCCC#N)O[C@@H](n4ccc(=O)[nH]c4=O)[C@@H]3OCOCCC#N)O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]2OCOCCC#N)O[C@H]1n1ccc(=O)[nH]c1=O
Cross References
UniChem27209615
canSAR1004643
ChEMBLCHEMBL1910788
Commercially Available
Unknown


MOLECULAR_WEIGHT ALOGP HBOND_DONORS HBOND_ACCEPTORS ATOMS CONTAINS_TOXICOPHORE
Properties 4606.793222826-10.4892425142502Yes


Compounds with the same scaffold


Image of compound ID: 1004643
Murko Scaffold Family: 13 compoundsClick here to open a new canSAR search with these compounds

Maximum number shown here is 12