General Information of the Compound
| Compound ID |
CP0526897
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| Compound Name |
16-(4-{[(1-{3-[fluoro(methoxy)phosphoryl]propyl}-1H-1,2,3-triazol-4-yl)methyl]sulfamoyl}-2-(hydroxysulfinato)phenyl)-3-oxa-9,23-diazaheptacyclo[17.7.1.1^{5,9}.0^{2,17}.0^{4,15}.0^{23,27}.0^{13,28}]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-9-ylium
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| Structure |
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| Formula |
C350H402N32O60
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| Molecular Weight |
6017.23
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| Canonical SMILES |
CN(C)C(\C)=C\C1=C(Cc2cc(N(C)C)c(C)cc2C1c1cccc(C(=O)Oc2ccc3[C@H]4CC[C@@]5(C)[C@@H](CC[C@@]5(O)c5cn(C[C@H]6O[C@@H]7O[C@@H]8[C@@H](Cn9cc(nn9)[C@]9(O)CC[C@H]%10[C@@H]%11CCc%12cc(OC(=O)c%13cccc(C%14c%15cc(C)c(cc%15Cc%15cc(N(C)C)c(C)cc%14%15)N(C)C)c%13C(O)=O)ccc%12[C@H]%11CC[C@]9%10C)O[C@H](O[C@@H]9[C@@H](Cn%10cc(nn%10)[C@]%10(O)CC[C@H]%11[C@@H]%12CCc%13cc(OC(=O)c%14cccc(C%15c%16cc(C)c(cc%16Cc%16cc(N(C)C)c(C)cc%15%16)N(C)C)c%14C(O)=O)ccc%13[C@H]%12CC[C@]%10%11C)O[C@H](O[C@@H]%10[C@@H](Cn%11cc(nn%11)[C@]%11(O)CC[C@H]%12[C@@H]%13CCc%14cc(OC(=O)c%15cccc(C%16c%17cc(C)c(cc%17Cc%17cc(N(C)C)c(C)cc%16%17)N(C)C)c%15C(O)=O)ccc%14[C@H]%13CC[C@]%11%12C)O[C@H](O[C@@H]%11[C@@H](Cn%12cc(nn%12)[C@]%12(O)CC[C@H]%13[C@@H]%14CCc%15cc(OC(=O)c%16cccc(C%17c%18cc(C)c(cc%18Cc%18cc(N(C)C)c(C)cc%17%18)N(C)C)c%16C(O)=O)ccc%15[C@H]%14CC[C@]%12%13C)O[C@H](O[C@@H]%12[C@@H](CCn%13cc(nn%13)[C@]%13(O)CC[C@H]%14[C@@H]%15CCc%16cc(O)ccc%16[C@H]%15CC[C@]%13%14C)O[C@H](O[C@@H]%13[C@@H](Cn%14cc(nn%14)[C@]%14(O)CC[C@H]%15[C@@H]%16CCc%17cc(OC(=O)c%18cccc(C%19C(C=C(C)C)=C(Cc%20cc(N(C)C)c(C)cc%19%20)C=C)c%18C(O)=O)ccc%17[C@H]%16CC[C@]%14%15C)O[C@H](O[C@H]6[C@H](O)[C@H]7O)[C@H](O)[C@H]%13O)[C@H](O)[C@H]%12O)[C@H](O)[C@H]%11O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)nn5)[C@@H]4CCc3c2)c1C(O)=O)C=C
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| InChI |
InChI=1S/C350H402N32O60/c1-45-183-135-192-148-261(366(25)26)172(5)124-243(192)285(242(183)123-171(3)4)230-53-47-59-236(291(230)318(398)399)324(410)423-203-73-87-210-186(142-203)66-80-224-217(210)94-109-338(17)255(224)101-116-345(338,417)279-165-377(359-352-279)158-272-312-299(386)306(393)332(431-272)439-314-274(160-379-167-281(354-361-379)347(419)121-106-260-229-85-71-191-147-208(78-92-215(191)222(229)99-114-343(260,347)22)428-329(415)241-64-52-58-235(296(241)323(408)409)290-244-125-173(6)262(367(27)28)149-193(244)136-184(46-2)253(290)134-182(15)365(23)24)433-334(308(395)301(314)388)441-316-276(162-381-169-283(356-363-381)349(421)119-104-258-227-83-69-189-145-206(76-90-213(189)220(227)97-112-341(258,349)20)426-327(413)239-62-50-56-233(294(239)321(404)405)288-249-130-178(11)267(372(37)38)154-198(249)139-199-155-268(373(39)40)179(12)131-250(199)288)435-336(310(397)303(316)390)442-317-277(163-382-170-284(357-364-382)350(422)120-105-259-228-84-70-190-146-207(77-91-214(190)221(228)98-113-342(259,350)21)427-328(414)240-63-51-57-234(295(240)322(406)407)289-251-132-180(13)269(374(41)42)156-200(251)140-201-157-270(375(43)44)181(14)133-252(201)289)434-335(309(396)302(317)389)440-315-275(161-380-168-282(355-362-380)348(420)118-103-257-226-82-68-188-144-205(75-89-212(188)219(226)96-111-340(257,348)19)425-326(412)238-61-49-55-232(293(238)320(402)403)287-247-128-176(9)265(370(33)34)152-196(247)138-197-153-266(371(35)36)177(10)129-248(197)287)432-333(307(394)300(315)387)438-313-273(430-331(305(392)298(313)385)436-311-271(429-330(437-312)304(391)297(311)384)107-122-376-164-278(351-358-376)344(416)115-100-254-223-79-65-185-141-202(383)72-86-209(185)216(223)93-108-337(254,344)16)159-378-166-280(353-360-378)346(418)117-102-256-225-81-67-187-143-204(74-88-211(187)218(225)95-110-339(256,346)18)424-325(411)237-60-48-54-231(292(237)319(400)401)286-245-126-174(7)263(368(29)30)150-194(245)137-195-151-264(369(31)32)175(8)127-246(195)286/h45-64,72-78,86-92,123-134,141-157,164-170,216-229,254-260,271-277,285-290,297-317,330-336,383-397,416-422H,1-2,65-71,79-85,93-122,135-140,158-163H2,3-44H3,(H,398,399)(H,400,401)(H,402,403)(H,404,405)(H,406,407)(H,408,409)/b182-134+/t216-,217-,218-,219-,220-,221-,222-,223-,224-,225-,226-,227-,228-,229-,254+,255+,256+,257+,258+,259+,260+,271-,272-,273-,274-,275-,276-,277-,285?,290?,297-,298-,299-,300-,301-,302-,303-,304-,305-,306-,307-,308-,309-,310-,311-,312-,313-,314-,315-,316-,317-,330-,331-,332-,333-,334-,335-,336-,337+,338+,339+,340+,341+,342+,343+,344-,345-,346-,347-,348-,349-,350-/m1/s1
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| InChIKey |
YIPWQVUQCAVRIP-WKEVVRDLSA-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