General Information of the Compound
| Compound ID |
CP0549774
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| Compound Name |
(2S)-N-[6-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexyl]-2-[[(2S)-2-[[(3R)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
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| Structure |
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| Formula |
C68H103N19O12S2
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| Molecular Weight |
1442.827
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)NCCCCCC(=O)N[C@@H](CS)C(N)=O
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| InChI |
InChI=1S/C68H103N19O12S2/c1-41(2)33-49(84-63(96)50(34-42-19-7-3-8-20-42)80-56(89)27-11-5-15-29-76-59(92)46(69)39-100)62(95)85-51(35-43-21-9-4-10-22-43)64(97)83-48(26-18-32-79-68(74)75)66(99)87-38-45-24-14-13-23-44(45)36-54(87)65(98)82-47(25-17-31-78-67(72)73)61(94)86-52(37-55(70)88)60(93)77-30-16-6-12-28-57(90)81-53(40-101)58(71)91/h3-4,7-10,13-14,19-24,41,46-54,100-101H,5-6,11-12,15-18,25-40,69H2,1-2H3,(H2,70,88)(H2,71,91)(H,76,92)(H,77,93)(H,80,89)(H,81,90)(H,82,98)(H,83,97)(H,84,96)(H,85,95)(H,86,94)(H4,72,73,78)(H4,74,75,79)/t46-,47-,48-,49-,50-,51-,52-,53-,54+/m0/s1
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| InChIKey |
AZRXIOXWFWDJLM-VFTSCDHBSA-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: PT02993, Neuromedin-U receptor 1
Protein ID: PT04426, Neuromedin-U receptor 2