General Information of the Compound
| Compound ID |
CP0851013
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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-((3S,6R,9S,18S)-18-((3S,6S,9S,12S,18S,24S,25S)-1-amino-9-(4-aminobutyl)-24-carbamoyl-18-(carboxymethyl)-15-(cyclohexylmethyl)-6-(3-guanidinopropyl)-12,21-diisobutyl-21,25-dimethyl-1,4,7,10,13,16,19,22-octaoxo-5,8,11,14,17,20,23-heptaazaheptacosan-3-ylcarbamoyl)-3-(2-carboxyethyl)-6-methyl-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 |
C177H294N50O51
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| Molecular Weight |
3938.598
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| Canonical SMILES |
CCCCC(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](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)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)N[C@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H]1CCC(=O)NCCCC[C@H](C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CC(C)C)C(=O)NC(CC2CCCCC2)C(=O)N[C@H](CC(=O)O)C(=O)NC(C)(CC(C)C)C(=O)N[C@@H](C(N)=O)[C@H](C)CC)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](C)NC1=O
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| InChI |
InChI=1S/C177H294N50O51/c1-27-29-47-103(204-155(261)113(58-65-133(238)239)211-158(264)119(75-89(9)10)221-169(275)137(92(15)16)223-156(262)114(59-66-134(240)241)210-149(255)108(52-42-71-193-175(187)188)207-157(263)116(72-86(3)4)214-159(265)118(74-88(7)8)215-163(269)123(79-102-84-189-85-194-102)218-162(268)122(78-101-45-34-31-35-46-101)222-170(276)139(98(22)228)224-166(272)120(76-90(11)12)216-165(271)125(81-135(242)243)199-99(23)229)145(251)195-94(18)141(247)200-106(50-40-69-191-173(183)184)146(252)196-95(19)142(248)203-112(57-64-132(236)237)154(260)212-115(54-61-128(180)231)167(273)226-176(24,25)171(277)198-97(21)144(250)201-109(53-60-127(179)230)152(258)209-110-55-62-130(233)190-68-39-37-49-105(206-153(259)111(56-63-131(234)235)202-143(249)96(20)197-147(110)253)151(257)219-124(80-129(181)232)164(270)208-107(51-41-70-192-174(185)186)148(254)205-104(48-36-38-67-178)150(256)213-117(73-87(5)6)160(266)217-121(77-100-43-32-30-33-44-100)161(267)220-126(82-136(244)245)168(274)227-177(26,83-91(13)14)172(278)225-138(140(182)246)93(17)28-2/h31,34-35,45-46,84-98,100,103-126,137-139,228H,27-30,32-33,36-44,47-83,178H2,1-26H3,(H2,179,230)(H2,180,231)(H2,181,232)(H2,182,246)(H,189,194)(H,190,233)(H,195,251)(H,196,252)(H,197,253)(H,198,277)(H,199,229)(H,200,247)(H,201,250)(H,202,249)(H,203,248)(H,204,261)(H,205,254)(H,206,259)(H,207,263)(H,208,270)(H,209,258)(H,210,255)(H,211,264)(H,212,260)(H,213,256)(H,214,265)(H,215,269)(H,216,271)(H,217,266)(H,218,268)(H,219,257)(H,220,267)(H,221,275)(H,222,276)(H,223,262)(H,224,272)(H,225,278)(H,226,273)(H,227,274)(H,234,235)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H4,183,184,191)(H4,185,186,192)(H4,187,188,193)/t93-,94-,95-,96+,97-,98+,103?,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121?,122-,123-,124-,125+,126-,137-,138-,139-,177?/m1/s1
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| InChIKey |
NMXQAHBMCWARGO-JQQJLUNBSA-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