General Information of the Compound
| Compound ID |
CP0953649
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| Compound Name |
(S)-1-((3R,6S,9S,12S,15S,18S,21S,24R,33S)-15-((1H-imidazol-5-yl)methyl)-24-((3S,6S,9S,12S,15S,18S,21S,24S)-9-((1H-indol-3-yl)methyl)-1-((S)-1-((6S,9S,12S,15S)-1-((S)-1-((S)-2-((S)-2-((S)-1-((S)-6-amino-2-((S)-pyrrolidine-2-carboxamido)hexanoyl)pyrrolidine-2-carboxamido)-4-carboxybutanamido)propanoyl)pyrrolidin-2-yl)-6-(4-aminobutyl)-9-(carboxymethyl)-15-(hydroxymethyl)-12-methyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecane)pyrrolidin-2-yl)-12-(2-amino-2-oxoethyl)-3,6-bis(2-carboxyethyl)-15-(3-guanidinopropyl)-18,21-bis(4-hydroxybenzyl)-24-methyl-1,4,7,10,13,16,19,22-octaoxo-2,5,8,11,14,17,20,23-octaazapentacosanamido)-6-(2-amino-2-oxoethyl)-3-((6S,9S,12S,15S,18S)-1-amino-6-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)-9-(3-amino-3-oxopropyl)-12-(3-guanidinopropyl)-15-((R)-1-hydroxyethyl)-1-imino-20-methyl-8,11,14,17-tetraoxo-2,7,10,13,16-pentaazahenicosan-18-ylcarbamoyl)-18-(3-guanidinopropyl)-12-(4-hydroxybenzyl)-9,21-diisobutyl-5,8,11,14,17,20,23,28,35-nonaoxo-1,26-dithia-4,7,10,13,16,19,22,29,34-nonaazacyclohexatriacontan-33-yl)-27-carboxy-1,11,21,29-tetraoxo-5,8,15,18-tetraoxa-2,12,22,28-tetraazahexatetracontan-46-oic acid
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| Structure |
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| Formula |
C230H357N61O65S2
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| Molecular Weight |
5080.882
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2)CSCC(=O)NCCC[C@@H](C(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)CSC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
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| InChI |
InChI=1S/C230H357N61O65S2/c1-127(2)106-160-208(333)265-151(51-37-91-253-229(241)242)202(327)281-167(114-139-119-245-126-257-139)213(338)279-165(112-137-64-72-143(297)73-65-137)210(335)274-161(107-128(3)4)209(334)282-169(116-179(235)300)215(340)287-173(218(343)276-162(108-129(5)6)216(341)288-191(133(10)293)222(347)271-152(52-38-92-254-230(243)244)199(324)267-153(74-78-177(233)298)203(328)264-149(49-35-89-251-227(237)238)200(325)273-159(192(236)317)109-134-58-66-140(294)67-59-134)123-358-125-185(306)262-147(195(320)250-94-101-356-105-103-354-99-83-181(302)249-93-100-355-104-102-353-98-82-180(301)247-86-32-29-46-158(226(351)352)263-182(303)56-23-21-19-17-15-13-11-12-14-16-18-20-22-24-57-186(307)308)48-34-88-248-184(305)124-357-122-172(217(342)275-160)286-194(319)131(8)258-206(331)163(110-135-60-68-141(295)69-61-135)278-211(336)164(111-136-62-70-142(296)71-63-136)277-201(326)150(50-36-90-252-228(239)240)266-214(339)168(115-178(234)299)283-212(337)166(113-138-118-255-145-43-26-25-42-144(138)145)280-205(330)155(76-80-188(311)312)268-204(329)156(77-81-189(313)314)270-221(346)176-55-41-97-291(176)225(350)171(121-292)285-193(318)130(7)259-207(332)170(117-190(315)316)284-198(323)148(44-27-30-84-231)261-183(304)120-256-219(344)174-53-39-95-289(174)223(348)132(9)260-197(322)154(75-79-187(309)310)269-220(345)175-54-40-96-290(175)224(349)157(45-28-31-85-232)272-196(321)146-47-33-87-246-146/h25-26,42-43,58-73,118-119,126-133,146-176,191,246,255,292-297H,11-24,27-41,44-57,74-117,120-125,231-232H2,1-10H3,(H2,233,298)(H2,234,299)(H2,235,300)(H2,236,317)(H,245,257)(H,247,301)(H,248,305)(H,249,302)(H,250,320)(H,256,344)(H,258,331)(H,259,332)(H,260,322)(H,261,304)(H,262,306)(H,263,303)(H,264,328)(H,265,333)(H,266,339)(H,267,324)(H,268,329)(H,269,345)(H,270,346)(H,271,347)(H,272,321)(H,273,325)(H,274,335)(H,275,342)(H,276,343)(H,277,326)(H,278,336)(H,279,338)(H,280,330)(H,281,327)(H,282,334)(H,283,337)(H,284,323)(H,285,318)(H,286,319)(H,287,340)(H,288,341)(H,307,308)(H,309,310)(H,311,312)(H,313,314)(H,315,316)(H,351,352)(H4,237,238,251)(H4,239,240,252)(H4,241,242,253)(H4,243,244,254)/t130-,131-,132-,133+,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,191-/m0/s1
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| InChIKey |
JQYCCCBAUAYIIV-SZZADWLNSA-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