General Information of the Compound
| Compound ID |
CP0919018
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| Compound Name |
Vasopressin Analogue
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| Structure |
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| Formula |
C60H78IN17O12
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| Molecular Weight |
1356.295
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| Canonical SMILES |
NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(N)=O
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| InChI |
InChI=1S/C60H78IN17O12/c61-38-28-35(19-23-47(38)79)31-43(51(65)83)75-53(85)40(14-7-25-70-59(66)67)73-57(89)46-16-9-27-78(46)58(90)42(15-8-26-71-60(68)69)74-56(88)45(32-49(64)81)77-54(86)41(22-24-48(63)80)72-55(87)44(30-33-10-3-1-4-11-33)76-52(84)39(62)29-34-17-20-37(21-18-34)50(82)36-12-5-2-6-13-36/h1-6,10-13,17-21,23,28,39-46,79H,7-9,14-16,22,24-27,29-32,62H2,(H2,63,80)(H2,64,81)(H2,65,83)(H,72,87)(H,73,89)(H,74,88)(H,75,85)(H,76,84)(H,77,86)(H4,66,67,70)(H4,68,69,71)/t39-,40-,41-,42-,43-,44-,45-,46+/m0/s1
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| InChIKey |
DTIWVOWNECUZBT-BWNODLHQSA-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