General Information of the Compound
| Compound ID |
CP0912400
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| Compound Name |
2-[(1R,4S,7S,10S,13S,16S,19S,25S,28R,31S,34S,37S,40S,43S)-16,40-dibenzyl-25-butyl-4,13,31,37-tetrakis(3-carbamimidamidopropyl)-53-[2-[2-[2-[3-[2-[2-[2-[2-[3-[2-[2-[2-[[(1R,4S,7S,10S,13S,16S,19S,25S,28R,31S,34S,37S,40S,43S)-16,40-dibenzyl-25-butyl-4,13,31,37-tetrakis(3-carbamimidamidopropyl)-7-(carboxymethyl)-19,43-bis(1H-imidazol-5-ylmethyl)-10,34-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-pentadecaoxo-47,59-dithia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,61,62-heptadecazapentacyclo[26.17.15.248,58.049,57.052,54]dohexaconta-48(62),49(57),58(61)-trien-53-yl]methoxycarbonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethylcarbamoyloxymethyl]-19,43-bis(1H-imidazol-5-ylmethyl)-10,34-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-pentadecaoxo-47,59-dithia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,61,62-heptadecazapentacyclo[26.17.15.248,58.049,57.052,54]dohexaconta-48(62),49(57),58(61)-trien-7-yl]acetic acid
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| Structure |
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| Formula |
C240H332N74O49S4
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| Molecular Weight |
5166.033
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| Canonical SMILES |
CCCC[C@@H]1NC(=O)[C@@H]2CSc3nnc(c4c3CCC3C(CC4)C3COC(=O)NCCOCCOCCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCOCCOCCNC(=O)OCC3C4CCc5c6nnc(c5CCC43)SC[C@@H]3NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)CNC(=O)[C@H](CCCC)NC(=O)[C@H](CS6)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC3=O)SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
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| InChI |
InChI=1S/C240H332N74O49S4/c1-3-5-47-165-199(323)277-123-195(317)283-183(109-143-119-257-131-279-143)217(341)295-175(101-135-35-11-7-12-36-135)209(333)287-169(55-29-73-265-233(245)246)203(327)301-181(107-141-117-275-163-51-25-21-45-149(141)163)215(339)305-187(113-197(319)320)221(345)293-173(59-33-77-269-237(253)254)207(331)309-191-129-366-229-157-67-63-153-151(61-65-155(157)227(311-313-229)364-127-189(223(347)285-165)307-205(329)171(57-31-75-267-235(249)250)291-213(337)179(105-139-115-273-161-49-23-19-43-147(139)161)299-201(325)167(53-27-71-263-231(241)242)289-211(335)177(103-137-39-15-9-16-40-137)297-219(343)185(303-225(191)349)111-145-121-259-133-281-145)159(153)125-362-239(351)271-81-87-357-93-91-355-85-79-261-193(315)69-83-353-89-95-359-97-99-361-100-98-360-96-90-354-84-70-194(316)262-80-86-356-92-94-358-88-82-272-240(352)363-126-160-152-62-66-156-158(68-64-154(152)160)230-314-312-228(156)365-128-190-224(348)286-166(48-6-4-2)200(324)278-124-196(318)284-184(110-144-120-258-132-280-144)218(342)296-176(102-136-37-13-8-14-38-136)210(334)288-170(56-30-74-266-234(247)248)204(328)302-182(108-142-118-276-164-52-26-22-46-150(142)164)216(340)306-188(114-198(321)322)222(346)294-174(60-34-78-270-238(255)256)208(332)310-192(130-367-230)226(350)304-186(112-146-122-260-134-282-146)220(344)298-178(104-138-41-17-10-18-42-138)212(336)290-168(54-28-72-264-232(243)244)202(326)300-180(106-140-116-274-162-50-24-20-44-148(140)162)214(338)292-172(206(330)308-190)58-32-76-268-236(251)252/h7-26,35-46,49-52,115-122,131-134,151-154,159-160,165-192,273-276H,3-6,27-34,47-48,53-114,123-130H2,1-2H3,(H,257,279)(H,258,280)(H,259,281)(H,260,282)(H,261,315)(H,262,316)(H,271,351)(H,272,352)(H,277,323)(H,278,324)(H,283,317)(H,284,318)(H,285,347)(H,286,348)(H,287,333)(H,288,334)(H,289,335)(H,290,336)(H,291,337)(H,292,338)(H,293,345)(H,294,346)(H,295,341)(H,296,342)(H,297,343)(H,298,344)(H,299,325)(H,300,326)(H,301,327)(H,302,328)(H,303,349)(H,304,350)(H,305,339)(H,306,340)(H,307,329)(H,308,330)(H,309,331)(H,310,332)(H,319,320)(H,321,322)(H4,241,242,263)(H4,243,244,264)(H4,245,246,265)(H4,247,248,266)(H4,249,250,267)(H4,251,252,268)(H4,253,254,269)(H4,255,256,270)/t151?,152?,153?,154?,159?,160?,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,191-,192-/m0/s1
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| InChIKey |
JLMVHMLMBIPZSW-XARWYCAGSA-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