General Information of the Compound
| Compound ID |
CP0941188
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S)-3-((2S,5S,8S,11S,17S,20S,23S)-23-amino-17-(3-amino-3-oxopropyl)-8-benzyl-5,11-bis((R)-1-hydroxyethyl)-2,20-bis(hydroxymethyl)-24-(1H-imidazol-5-yl)-4,7,10,13,16,19,22-heptaoxo-3,6,9,12,15,18,21-heptaazatetracosanamido)-24-((3R,6S,9S,12S,15S,18S,21S,24R)-3-((6S,9S,12S,15S)-1-amino-6-((S)-1-amino-1-oxopropan-2-ylcarbamoyl)-1-imino-16-(1H-indol-3-yl)-9,12-diisobutyl-8,11,14-trioxo-2,7,10,13-tetraazahexadecan-15-ylcarbamoyl)-15-(4-aminobutyl)-9-benzyl-6-sec-butyl-33-(19-carboxy-13-oxo-3,6,9-trioxa-12-azanonadecylcarbamoyl)-12-(2-carboxyethyl)-18,21-dimethyl-5,8,11,14,17,20,23,28,35-nonaoxo-1,26-dithia-4,7,10,13,16,19,22,29,34-nonaazacyclohexatriacontan-24-ylcarbamoyl)-12-(4-aminobutyl)-21-(carboxymethyl)-6,15-bis(4-hydroxybenzyl)-9-(hydroxymethyl)-18-isobutyl-4,7,10,13,16,19,22-heptaoxo-5,8,11,14,17,20,23-heptaazaheptacosane-1,27-dioic acid
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| Structure |
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| Formula |
C177H267N43O54S2
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| Molecular Weight |
3925.464
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)CSCC(=O)NCCCC(C(=O)NCCOCCOCCOCCNC(=O)CCCCCCC(=O)O)NC(=O)CSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(N)=O)NC1=O
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| InChI |
InChI=1S/C177H267N43O54S2/c1-14-96(8)145-174(269)217-134(173(268)209-127(78-106-82-190-112-38-26-25-37-110(106)112)164(259)205-121(72-94(4)5)160(255)203-120(71-93(2)3)159(254)198-116(42-32-62-189-177(183)184)154(249)193-97(9)148(182)243)89-276-91-139(232)196-113(152(247)188-64-66-273-68-70-274-69-67-272-65-63-187-136(229)43-23-15-16-24-44-140(233)234)41-31-61-186-138(231)90-275-88-133(172(267)195-98(10)149(244)194-99(11)150(245)197-114(39-27-29-59-178)155(250)201-118(54-57-141(235)236)157(252)207-125(167(262)219-145)74-102-33-19-17-20-34-102)216-158(253)119(55-58-142(237)238)202-165(260)128(80-143(239)240)210-161(256)122(73-95(6)7)204-162(257)123(76-104-45-49-108(226)50-46-104)206-156(251)115(40-28-30-60-179)199-170(265)131(86-222)214-163(258)124(77-105-47-51-109(227)52-48-105)208-166(261)129(81-144(241)242)211-171(266)132(87-223)215-176(271)147(101(13)225)220-168(263)126(75-103-35-21-18-22-36-103)212-175(270)146(100(12)224)218-137(230)84-191-153(248)117(53-56-135(181)228)200-169(264)130(85-221)213-151(246)111(180)79-107-83-185-92-192-107/h17-22,25-26,33-38,45-52,82-83,92-101,111,113-134,145-147,190,221-227H,14-16,23-24,27-32,39-44,53-81,84-91,178-180H2,1-13H3,(H2,181,228)(H2,182,243)(H,185,192)(H,186,231)(H,187,229)(H,188,247)(H,191,248)(H,193,249)(H,194,244)(H,195,267)(H,196,232)(H,197,245)(H,198,254)(H,199,265)(H,200,264)(H,201,250)(H,202,260)(H,203,255)(H,204,257)(H,205,259)(H,206,251)(H,207,252)(H,208,261)(H,209,268)(H,210,256)(H,211,266)(H,212,270)(H,213,246)(H,214,258)(H,215,271)(H,216,253)(H,217,269)(H,218,230)(H,219,262)(H,220,263)(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H,241,242)(H4,183,184,189)/t96-,97-,98-,99-,100+,101+,111-,113?,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,145-,146-,147-/m0/s1
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| InChIKey |
KCCCXLZXHDNUTA-SMMWJOPVSA-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