General Information of the Compound
| Compound ID |
CP0941110
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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-[3-[2-[2-[2-[2-[3-[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]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]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 |
C232H316N74O45S4
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| Molecular Weight |
4989.821
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| Canonical SMILES |
CCCC[C@@H]1NC(=O)[C@@H]2CSc3nnc(c4c3CCC3C(CC4)C3COC(=O)NCCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCNC(=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/C232H316N74O45S4/c1-3-5-47-157-191(315)269-115-187(309)275-175(101-135-111-249-123-271-135)209(333)287-167(93-127-35-11-7-12-36-127)201(325)279-161(55-29-73-257-225(237)238)195(319)293-173(99-133-109-267-155-51-25-21-45-141(133)155)207(331)297-179(105-189(311)312)213(337)285-165(59-33-77-261-229(245)246)199(323)301-183-121-354-221-149-67-63-145-143(61-65-147(149)219(303-305-221)352-119-181(215(339)277-157)299-197(321)163(57-31-75-259-227(241)242)283-205(329)171(97-131-107-265-153-49-23-19-43-139(131)153)291-193(317)159(53-27-71-255-223(233)234)281-203(327)169(95-129-39-15-9-16-40-129)289-211(335)177(295-217(183)341)103-137-113-251-125-273-137)151(145)117-350-231(343)263-81-79-253-185(307)69-83-345-85-87-347-89-91-349-92-90-348-88-86-346-84-70-186(308)254-80-82-264-232(344)351-118-152-144-62-66-148-150(68-64-146(144)152)222-306-304-220(148)353-120-182-216(340)278-158(48-6-4-2)192(316)270-116-188(310)276-176(102-136-112-250-124-272-136)210(334)288-168(94-128-37-13-8-14-38-128)202(326)280-162(56-30-74-258-226(239)240)196(320)294-174(100-134-110-268-156-52-26-22-46-142(134)156)208(332)298-180(106-190(313)314)214(338)286-166(60-34-78-262-230(247)248)200(324)302-184(122-355-222)218(342)296-178(104-138-114-252-126-274-138)212(336)290-170(96-130-41-17-10-18-42-130)204(328)282-160(54-28-72-256-224(235)236)194(318)292-172(98-132-108-266-154-50-24-20-44-140(132)154)206(330)284-164(198(322)300-182)58-32-76-260-228(243)244/h7-26,35-46,49-52,107-114,123-126,143-146,151-152,157-184,265-268H,3-6,27-34,47-48,53-106,115-122H2,1-2H3,(H,249,271)(H,250,272)(H,251,273)(H,252,274)(H,253,307)(H,254,308)(H,263,343)(H,264,344)(H,269,315)(H,270,316)(H,275,309)(H,276,310)(H,277,339)(H,278,340)(H,279,325)(H,280,326)(H,281,327)(H,282,328)(H,283,329)(H,284,330)(H,285,337)(H,286,338)(H,287,333)(H,288,334)(H,289,335)(H,290,336)(H,291,317)(H,292,318)(H,293,319)(H,294,320)(H,295,341)(H,296,342)(H,297,331)(H,298,332)(H,299,321)(H,300,322)(H,301,323)(H,302,324)(H,311,312)(H,313,314)(H4,233,234,255)(H4,235,236,256)(H4,237,238,257)(H4,239,240,258)(H4,241,242,259)(H4,243,244,260)(H4,245,246,261)(H4,247,248,262)/t143?,144?,145?,146?,151?,152?,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-/m0/s1
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| InChIKey |
APAIPJOPPUMQFD-UPVGRXCASA-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