General Information of the Compound
| Compound ID |
CP0915833
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| Compound Name |
(4S,7S,10S,13S,16R,19S,22S,25S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,67S)-4-((2S,5S,8R,11S,17S)-21-amino-17-((S)-2-((S)-1-((S)-1-(2-((S)-1-((S)-2-((S)-2-((2S,5S,8S,11S,14S,17S,20S)-24-amino-5,8,11,14,17-pentakis(4-aminobutyl)-20-carbamoyl-1-hydroxy-3,6,9,12,15,18-hexaoxo-4,7,10,13,16,19-hexaazatetracosan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)pyrrolidin-1-yl)-1-oxopropan-2-ylamino)-2-oxoethylamino)-3-hydroxy-1-oxopropan-2-ylamino)-3-hydroxy-1-oxopropan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-11-(4-aminobutyl)-1-(1H-indol-3-yl)-5-isobutyl-8-(mercaptomethyl)-3,6,9,12,15-pentaoxo-4,7,10,13,16-pentaazahenicosan-2-ylcarbamoyl)-52-(2-amino-2-oxoethyl)-67-(2-((S)-2-amino-3-(1H-imidazol-4-yl)propanamido)-2-methylpropanamido)-10-benzyl-7-sec-butyl-13,25,28,31,40-pentakis(2-carboxyethyl)-49-(carboxymethyl)-37,58-bis(4-hydroxybenzyl)-43,55,61-tris((R)-1-hydroxyethyl)-34-isobutyl-46-isopropyl-16-(mercaptomethyl)-19,22-dimethyl-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66-henicosaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65-henicosaazaheptacontane-1,70-dioic acid
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| Structure |
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| Formula |
C219H343N57O69S2
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| Molecular Weight |
4942.617
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C219H343N57O69S2/c1-17-113(8)174(211(338)252-142(70-77-170(299)300)195(322)258-150(95-123-99-232-129-45-22-21-44-127(123)129)199(326)255-146(91-111(4)5)197(324)266-157(108-347)207(334)242-131(47-24-32-80-221)182(309)233-102-163(287)240-144(53-30-38-86-227)216(343)274-87-39-54-158(274)208(335)264-155(106-279)205(332)262-153(104-277)184(311)235-101-162(286)237-116(11)215(342)276-89-41-56-160(276)217(344)275-88-40-55-159(275)209(336)263-154(105-278)204(331)247-136(52-29-37-85-226)190(317)246-135(51-28-36-84-225)189(316)245-134(50-27-35-83-224)188(315)244-133(49-26-34-82-223)187(314)243-132(48-25-33-81-222)186(313)241-130(178(230)305)46-23-31-79-220)270-201(328)148(92-120-42-19-18-20-43-120)257-193(320)141(69-76-169(297)298)251-206(333)156(107-346)265-180(307)115(10)238-179(306)114(9)239-185(312)138(66-73-166(291)292)248-191(318)139(67-74-167(293)294)249-192(319)140(68-75-168(295)296)250-196(323)145(90-110(2)3)254-198(325)147(93-121-57-61-125(283)62-58-121)256-194(321)143(71-78-171(301)302)253-213(340)177(119(14)282)272-210(337)173(112(6)7)269-203(330)152(98-172(303)304)259-200(327)151(97-161(229)285)261-214(341)176(118(13)281)271-202(329)149(94-122-59-63-126(284)64-60-122)260-212(339)175(117(12)280)268-164(288)103-234-183(310)137(65-72-165(289)290)267-218(345)219(15,16)273-181(308)128(228)96-124-100-231-109-236-124/h18-22,42-45,57-64,99-100,109-119,128,130-160,173-177,232,277-284,346-347H,17,23-41,46-56,65-98,101-108,220-228H2,1-16H3,(H2,229,285)(H2,230,305)(H,231,236)(H,233,309)(H,234,310)(H,235,311)(H,237,286)(H,238,306)(H,239,312)(H,240,287)(H,241,313)(H,242,334)(H,243,314)(H,244,315)(H,245,316)(H,246,317)(H,247,331)(H,248,318)(H,249,319)(H,250,323)(H,251,333)(H,252,338)(H,253,340)(H,254,325)(H,255,326)(H,256,321)(H,257,320)(H,258,322)(H,259,327)(H,260,339)(H,261,341)(H,262,332)(H,263,336)(H,264,335)(H,265,307)(H,266,324)(H,267,345)(H,268,288)(H,269,330)(H,270,328)(H,271,329)(H,272,337)(H,273,308)(H,289,290)(H,291,292)(H,293,294)(H,295,296)(H,297,298)(H,299,300)(H,301,302)(H,303,304)/t113-,114-,115-,116-,117+,118+,119+,128-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,173-,174-,175-,176-,177-/m0/s1
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| InChIKey |
AFHYYNSAPTVKEK-YWTNGVHBSA-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