General Information of the Compound
| Compound ID |
CP0427493
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-2-acetyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
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| Structure |
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| Formula |
C54H74N14O11
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| Molecular Weight |
1095.273
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccc(O)cc2CN1C(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(N)=O
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| InChI |
InChI=1S/C54H74N14O11/c1-30(2)22-39(63-49(75)41(24-33-14-8-5-9-15-33)65-52(78)44-26-34-18-19-36(70)25-35(34)29-68(44)31(3)69)48(74)64-40(23-32-12-6-4-7-13-32)50(76)66-42(28-55)53(79)67-21-11-17-43(67)51(77)61-37(16-10-20-60-54(58)59)47(73)62-38(46(57)72)27-45(56)71/h4-9,12-15,18-19,25,30,37-44,70H,10-11,16-17,20-24,26-29,55H2,1-3H3,(H2,56,71)(H2,57,72)(H,61,77)(H,62,73)(H,63,75)(H,64,74)(H,65,78)(H,66,76)(H4,58,59,60)/t37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
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| InChIKey |
FJAZBRDELGQUKD-YTAGXALCSA-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