General Information of the Compound
| Compound ID |
CP0962514
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| Compound Name |
(S)-1-((15R,18S,21S,24S,27S,30S,33S,36R)-27-((1H-imidazol-5-yl)methyl)-36-((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)-18-(2-amino-2-oxoethyl)-15-((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)-30-(3-guanidinopropyl)-24-(4-hydroxybenzyl)-21,33-diisobutyl-3,11,17,20,23,26,29,32,35-nonaoxo-1,13-dithia-4,7,10,16,19,22,25,28,31,34-decaazacycloheptatriacontan-7-yl)-30-carboxy-1,4,14,24,32-pentaoxo-8,11,18,21-tetraoxa-5,15,25,31-tetraazanonatetracontan-49-oic acid
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| Structure |
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| Formula |
C233H362N62O66S2
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| Molecular Weight |
5151.961
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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)NCCN(C(=O)CCC(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CCNC(=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/C233H362N62O66S2/c1-130(2)109-162-211(338)268-153(49-36-90-257-232(244)245)205(332)284-169(117-142-122-248-129-261-142)216(343)282-167(115-140-62-70-146(301)71-63-140)213(340)277-163(110-131(3)4)212(339)285-171(119-181(238)304)218(345)290-175(221(348)279-164(111-132(5)6)219(346)291-195(136(10)297)225(352)274-154(50-37-91-258-233(246)247)202(329)270-155(72-76-179(236)302)206(333)267-151(47-34-88-255-230(240)241)203(330)276-161(196(239)323)112-137-56-64-143(298)65-57-137)126-363-128-188(311)252-93-100-292(189(312)78-77-182(305)253-94-103-360-107-106-359-102-83-184(307)254-95-104-361-108-105-358-101-82-183(306)250-86-32-29-45-160(229(356)357)266-185(308)54-23-21-19-17-15-13-11-12-14-16-18-20-22-24-55-190(313)314)99-92-251-187(310)127-362-125-174(220(347)278-162)289-198(325)134(8)262-209(336)165(113-138-58-66-144(299)67-59-138)281-214(341)166(114-139-60-68-145(300)69-61-139)280-204(331)152(48-35-89-256-231(242)243)269-217(344)170(118-180(237)303)286-215(342)168(116-141-121-259-148-42-26-25-41-147(141)148)283-208(335)157(74-80-192(317)318)271-207(334)158(75-81-193(319)320)273-224(351)178-53-40-98-295(178)228(355)173(124-296)288-197(324)133(7)263-210(337)172(120-194(321)322)287-201(328)150(43-27-30-84-234)265-186(309)123-260-222(349)176-51-38-96-293(176)226(353)135(9)264-200(327)156(73-79-191(315)316)272-223(350)177-52-39-97-294(177)227(354)159(44-28-31-85-235)275-199(326)149-46-33-87-249-149/h25-26,41-42,56-71,121-122,129-136,149-178,195,249,259,296-301H,11-24,27-40,43-55,72-120,123-128,234-235H2,1-10H3,(H2,236,302)(H2,237,303)(H2,238,304)(H2,239,323)(H,248,261)(H,250,306)(H,251,310)(H,252,311)(H,253,305)(H,254,307)(H,260,349)(H,262,336)(H,263,337)(H,264,327)(H,265,309)(H,266,308)(H,267,333)(H,268,338)(H,269,344)(H,270,329)(H,271,334)(H,272,350)(H,273,351)(H,274,352)(H,275,326)(H,276,330)(H,277,340)(H,278,347)(H,279,348)(H,280,331)(H,281,341)(H,282,343)(H,283,335)(H,284,332)(H,285,339)(H,286,342)(H,287,328)(H,288,324)(H,289,325)(H,290,345)(H,291,346)(H,313,314)(H,315,316)(H,317,318)(H,319,320)(H,321,322)(H,356,357)(H4,240,241,255)(H4,242,243,256)(H4,244,245,257)(H4,246,247,258)/t133-,134-,135-,136+,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-,177-,178-,195-/m0/s1
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| InChIKey |
QHKCCCWMZMTICI-SUIQSAATSA-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