General Information of the Compound
| Compound ID |
CP0432232
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| Compound Name |
Atrial natriuretic peptide analogue
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| Structure |
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| Formula |
C74H112N24O19S4
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| Molecular Weight |
1770.127
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](CCSC)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CSSC[C@@H](NC(=O)[C@@H](CO)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@@H](N)CCSC
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| InChI |
InChI=1S/C74H112N24O19S4/c1-5-39(2)59-72(117)94-52(35-99)68(113)96-54(70(115)91-49(29-41-17-19-43(100)20-18-41)65(110)87-45(60(76)105)14-9-23-82-73(77)78)37-121-120-36-53(95-61(106)44(75)21-26-118-3)69(114)92-50(30-42-32-81-38-86-42)66(111)90-48(28-40-12-7-6-8-13-40)62(107)85-33-56(101)84-34-57(102)98-25-11-16-55(98)71(116)89-47(22-27-119-4)63(108)93-51(31-58(103)104)67(112)88-46(64(109)97-59)15-10-24-83-74(79)80/h6-8,12-13,17-20,32,38-39,44-55,59,99-100H,5,9-11,14-16,21-31,33-37,75H2,1-4H3,(H2,76,105)(H,81,86)(H,84,101)(H,85,107)(H,87,110)(H,88,112)(H,89,116)(H,90,111)(H,91,115)(H,92,114)(H,93,108)(H,94,117)(H,95,106)(H,96,113)(H,97,109)(H,103,104)(H4,77,78,82)(H4,79,80,83)/t39-,44-,45-,46+,47+,48+,49-,50-,51-,52+,53-,54+,55-,59-/m0/s1
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| InChIKey |
KBDFEZFPDYKNTQ-NQKZJTEOSA-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