General Information of the Compound
| Compound ID |
CP0962427
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S,5S,8S,11S,14S,17S,20S,23S,26S)-1-((3R,6S,9S,12S,15S,18S,21S,24R)-18-((1H-imidazol-5-yl)methyl)-9-(2-amino-2-oxoethyl)-3-((6S,9S,12S,15S,16R)-1-amino-6-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)-9-(3-amino-3-oxopropyl)-12-(3-guanidinopropyl)-16-hydroxy-1-imino-8,11,14-trioxo-2,7,10,13-tetraazaheptadecan-15-ylcarbamoyl)-21-(3-guanidinopropyl)-15-(4-hydroxybenzyl)-6,12-diisobutyl-5,8,11,14,17,20,23,28,35-nonaoxo-1,26-dithia-4,7,10,13,16,19,22,29,34-nonaazacyclohexatriacontan-24-ylamino)-26-((S)-1-((6S,9S,12S,15S)-1-((S)-1-((S)-2-((S)-2-((S)-1-((S)-6-amino-2-((2S,3S)-2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)-3-methylpentanamido)hexanoyl)pyrrolidine-2-carboxamido)-4-carboxybutanamido)propanoyl)pyrrolidin-2-yl)-6-(2-carboxyethyl)-9-(carboxymethyl)-15-(hydroxymethyl)-12-methyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecane)pyrrolidine-2-carboxamido)-17-(2-amino-2-oxoethyl)-23-(2-carboxyethyl)-14-(3-guanidinopropyl)-8,11-bis(4-hydroxybenzyl)-2-(hydroxymethyl)-20-isobutyl-5-methyl-1,4,7,10,13,16,19,22,25-nonaoxo-3,6,9,12,15,18,21,24-octaazanonacosan-29-oic acid
Show/Hide
|
||||||||||||||||||
| Formula |
C189H288N58O57S2
|
||||||||||||||||||
| Molecular Weight |
4348.866
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H]1CSCC(=O)NCCCCNC(=O)CSC[C@@H](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(C)C)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
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C189H288N58O57S2/c1-13-95(8)150(243-155(274)110(191)76-104-81-204-90-213-104)181(300)227-120(25-14-15-59-190)184(303)246-67-23-31-137(246)179(298)224-117(51-56-146(263)264)156(275)217-98(11)183(302)245-66-22-30-136(245)178(297)212-83-142(258)218-115(50-55-145(261)262)161(280)238-131(80-149(269)270)166(285)216-97(10)154(273)240-133(85-249)185(304)247-68-24-32-138(247)180(299)225-119(53-58-148(267)268)163(282)223-118(52-57-147(265)266)164(283)229-122(69-92(2)3)167(286)236-129(78-140(193)256)173(292)220-112(27-19-63-209-187(198)199)159(278)232-126(74-102-37-45-108(253)46-38-102)171(290)233-125(73-101-35-43-107(252)44-36-101)165(284)215-96(9)153(272)239-132(84-248)175(294)242-134-86-305-88-143(259)206-60-16-17-61-207-144(260)89-306-87-135(177(296)244-151(99(12)250)182(301)226-114(29-21-65-211-189(202)203)157(276)222-116(49-54-139(192)255)162(281)219-111(26-18-62-208-186(196)197)158(277)228-121(152(195)271)72-100-33-41-106(251)42-34-100)241-169(288)124(71-94(6)7)231-174(293)130(79-141(194)257)237-168(287)123(70-93(4)5)230-170(289)127(75-103-39-47-109(254)48-40-103)234-172(291)128(77-105-82-205-91-214-105)235-160(279)113(221-176(134)295)28-20-64-210-188(200)201/h33-48,81-82,90-99,110-138,150-151,248-254H,13-32,49-80,83-89,190-191H2,1-12H3,(H2,192,255)(H2,193,256)(H2,194,257)(H2,195,271)(H,204,213)(H,205,214)(H,206,259)(H,207,260)(H,212,297)(H,215,284)(H,216,285)(H,217,275)(H,218,258)(H,219,281)(H,220,292)(H,221,295)(H,222,276)(H,223,282)(H,224,298)(H,225,299)(H,226,301)(H,227,300)(H,228,277)(H,229,283)(H,230,289)(H,231,293)(H,232,278)(H,233,290)(H,234,291)(H,235,279)(H,236,286)(H,237,287)(H,238,280)(H,239,272)(H,240,273)(H,241,288)(H,242,294)(H,243,274)(H,244,296)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H,269,270)(H4,196,197,208)(H4,198,199,209)(H4,200,201,210)(H4,202,203,211)/t95-,96-,97-,98-,99+,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,150-,151-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
IZRQNPLYSZMDJY-BGFRVLSBSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound