General Information of the Compound
| Compound ID |
CP0900648
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| Compound Name |
(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S,36S,42S,45S,48S,51S)-15-((1H-imidazol-5-yl)methyl)-3-acetamido-51-((2S)-5-amino-1-(1-((2S)-1-((2S)-5-amino-1-((6S,9S,18S)-18-((3S,6S,9S,12S,18S,24S,25S)-1-amino-9-(4-aminobutyl)-15-butyl-24-carbamoyl-18-(2-carboxyethyl)-6-(3-guanidinopropyl)-12-isobutyl-21-isopropyl-21,25-dimethyl-1,4,7,10,13,16,19,22-octaoxo-5,8,11,14,17,20,23-heptaazaheptacosan-3-ylcarbamoyl)-3,3,6-trimethyl-2,5,8,12-tetraoxo-1,4,7,13-tetraazacyclooctadecan-9-ylamino)-1,5-dioxopentan-2-ylamino)-1-oxopropan-2-ylamino)-2-methyl-1-oxopropan-2-ylamino)-1,5-dioxopentan-2-ylcarbamoyl)-12-benzyl-39-butyl-27,36-bis(2-carboxyethyl)-24,45-bis(3-guanidinopropyl)-9-((R)-1-hydroxyethyl)-6,18,21,33-tetraisobutyl-30-isopropyl-42,48-dimethyl-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49-hexadecaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaazatetrapentacontane-1,54-dioic acid
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| Structure |
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| Formula |
C173H290N50O49
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| Molecular Weight |
3854.524
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| Canonical SMILES |
CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)C(CCCC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(C(=O)N[C@H](C(N)=O)[C@@H](C)CC)C(C)C
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| InChI |
InChI=1S/C173H290N50O49/c1-30-33-47-100(199-150(255)110(58-65-128(232)233)206-154(259)117(76-87(10)11)215-163(268)132(89(14)15)218-151(256)111(59-66-129(234)235)205-145(250)105(53-44-72-189-170(183)184)202-153(258)115(74-85(6)7)210-155(260)116(75-86(8)9)211-157(262)120(79-99-82-185-83-190-99)213-156(261)119(78-98-45-36-35-37-46-98)216-164(269)134(96(23)224)219-160(265)118(77-88(12)13)212-159(264)122(81-131(238)239)195-97(24)225)140(245)191-92(19)136(241)196-103(51-42-70-187-168(179)180)141(246)192-93(20)137(242)198-109(57-64-127(230)231)149(254)207-112(55-62-124(176)227)161(266)222-171(25,26)165(270)194-94(21)138(243)197-107(54-61-123(175)226)148(253)204-108-56-63-126(229)186-69-41-39-50-106(217-166(271)172(27,28)221-139(244)95(22)193-142(108)247)147(252)214-121(80-125(177)228)158(263)203-104(52-43-71-188-169(181)182)144(249)200-102(49-38-40-68-174)146(251)209-114(73-84(4)5)152(257)201-101(48-34-31-2)143(248)208-113(60-67-130(236)237)162(267)223-173(29,90(16)17)167(272)220-133(135(178)240)91(18)32-3/h35-37,45-46,82-96,100-122,132-134,224H,30-34,38-44,47-81,174H2,1-29H3,(H2,175,226)(H2,176,227)(H2,177,228)(H2,178,240)(H,185,190)(H,186,229)(H,191,245)(H,192,246)(H,193,247)(H,194,270)(H,195,225)(H,196,241)(H,197,243)(H,198,242)(H,199,255)(H,200,249)(H,201,257)(H,202,258)(H,203,263)(H,204,253)(H,205,250)(H,206,259)(H,207,254)(H,208,248)(H,209,251)(H,210,260)(H,211,262)(H,212,264)(H,213,261)(H,214,252)(H,215,268)(H,216,269)(H,217,271)(H,218,256)(H,219,265)(H,220,272)(H,221,244)(H,222,266)(H,223,267)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H4,179,180,187)(H4,181,182,188)(H4,183,184,189)/t91-,92-,93-,94-,95-,96+,100?,101?,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118+,119-,120-,121-,122-,132-,133-,134+,173?/m0/s1
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| InChIKey |
PMQPWZQDKPEPQK-DPEPJHRNSA-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
Protein ID: PT01588, Corticotropin-releasing factor receptor 1
Protein ID: PT02596, Corticotropin-releasing factor receptor 2