General Information of the Compound
| Compound ID |
CP0460635
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| Compound Name |
(4S)-4-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-[[2-[[2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C136H213N43O33S2
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| Molecular Weight |
3042.602
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCNC(N)=N)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
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| InChI |
InChI=1S/C136H213N43O33S2/c1-15-71(9)106(127(207)166-86(39-27-51-150-134(142)143)115(195)159-74(12)110(190)175-105(70(7)8)126(206)177-107(72(10)16-2)128(208)170-93(57-78-33-21-18-22-34-78)122(202)178-108(76(14)181)129(209)173-97(67-214)114(194)155-61-99(183)154-62-100(184)162-95(65-180)123(203)163-87(40-28-52-151-135(144)145)118(198)171-94(131(211)212)59-80-60-153-84-37-24-23-35-82(80)84)176-121(201)92(56-77-31-19-17-20-32-77)168-119(199)89(47-48-103(187)188)164-116(196)85(38-26-50-149-133(140)141)161-101(185)63-157-113(193)96(66-213)172-120(200)90(55-68(3)4)167-117(197)88(41-29-53-152-136(146)147)165-125(205)104(69(5)6)174-102(186)64-156-112(192)91(58-79-43-45-81(182)46-44-79)169-124(204)98-42-30-54-179(98)130(210)75(13)160-109(189)73(11)158-111(191)83(137)36-25-49-148-132(138)139/h17-24,31-35,37,43-46,60,68-76,83,85-98,104-108,153,180-182,213-214H,15-16,25-30,36,38-42,47-59,61-67,137H2,1-14H3,(H,154,183)(H,155,194)(H,156,192)(H,157,193)(H,158,191)(H,159,195)(H,160,189)(H,161,185)(H,162,184)(H,163,203)(H,164,196)(H,165,205)(H,166,207)(H,167,197)(H,168,199)(H,169,204)(H,170,208)(H,171,198)(H,172,200)(H,173,209)(H,174,186)(H,175,190)(H,176,201)(H,177,206)(H,178,202)(H,187,188)(H,211,212)(H4,138,139,148)(H4,140,141,149)(H4,142,143,150)(H4,144,145,151)(H4,146,147,152)/t71-,72-,73-,74-,75-,76+,83-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,104-,105-,106-,107-,108-/m0/s1
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| InChIKey |
OGNPHIXMBSOLHD-LAGNKGSJSA-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: PT05999, Relaxin receptor 1
Protein ID: PT05534, Relaxin-3 receptor 1
Protein ID: PT06233, Relaxin-3 receptor 2