General Information of the Compound
| Compound ID |
CP0969650
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| Compound Name |
Orexin A
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| Structure |
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| Formula |
C152H246N46O45S4
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| Molecular Weight |
3566.185
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O
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| InChI |
InChI=1S/C152H246N46O45S4/c1-20-76(14)118(145(237)186-95(50-73(8)9)137(229)196-119(80(18)200)146(238)188-102(150(242)243)52-75(12)13)194-115(208)62-165-122(214)78(16)170-123(215)79(17)171-130(222)98(55-84-59-161-69-168-84)184-135(227)99(56-111(155)204)173-114(207)61-164-121(213)77(15)169-113(206)60-166-124(216)97(54-83-58-160-68-167-83)183-133(225)94(49-72(6)7)181-131(223)92(47-70(2)3)180-128(220)90(38-41-116(209)210)178-134(226)96(53-82-32-34-85(202)35-33-82)182-132(224)93(48-71(4)5)179-126(218)88(29-24-44-163-152(158)159)176-139(231)104(64-244)191-138(230)103(63-199)189-141(233)107(67-247)193-147(239)120(81(19)201)195-129(221)86(27-21-22-42-153)174-127(219)89(36-39-110(154)203)177-125(217)87(28-23-43-162-151(156)157)175-140(232)105(65-245)192-142(234)106(66-246)190-136(228)100(57-117(211)212)185-143(235)108-30-26-46-198(108)149(241)101(51-74(10)11)187-144(236)109-31-25-45-197(109)148(240)91-37-40-112(205)172-91/h32-35,58-59,68-81,86-109,118-120,199-202,244-247H,20-31,36-57,60-67,153H2,1-19H3,(H2,154,203)(H2,155,204)(H,160,167)(H,161,168)(H,164,213)(H,165,214)(H,166,216)(H,169,206)(H,170,215)(H,171,222)(H,172,205)(H,173,207)(H,174,219)(H,175,232)(H,176,231)(H,177,217)(H,178,226)(H,179,218)(H,180,220)(H,181,223)(H,182,224)(H,183,225)(H,184,227)(H,185,235)(H,186,237)(H,187,236)(H,188,238)(H,189,233)(H,190,228)(H,191,230)(H,192,234)(H,193,239)(H,194,208)(H,195,221)(H,196,229)(H,209,210)(H,211,212)(H,242,243)(H4,156,157,162)(H4,158,159,163)/t76-,77-,78-,79-,80+,81+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,118-,119-,120-/m0/s1
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| InChIKey |
IOSMUHDSEBWHLG-IIIOAANCSA-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: PT01132, Orexin receptor type 2
Protein ID: PT02001, Orexin/Hypocretin receptor type 1