General Information of the Compound
| Compound ID |
CP0441743
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| Compound Name |
Atrial natriuretic peptide analogue
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| Structure |
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| Formula |
C75H117N27O19S4
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| Molecular Weight |
1829.199
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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](CCCNC(N)=N)NC(=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/C75H117N27O19S4/c1-5-39(2)59-72(121)99-53(35-103)69(118)101-55(71(120)96-50(29-41-17-19-43(104)20-18-41)66(115)92-45(60(77)109)14-9-23-85-73(78)79)37-125-124-36-54(100-61(110)44(76)21-26-122-3)70(119)97-51(30-42-32-84-38-90-42)67(116)95-49(28-40-12-7-6-8-13-40)62(111)89-33-56(105)88-34-57(106)91-46(15-10-24-86-74(80)81)63(112)94-48(22-27-123-4)64(113)98-52(31-58(107)108)68(117)93-47(65(114)102-59)16-11-25-87-75(82)83/h6-8,12-13,17-20,32,38-39,44-55,59,103-104H,5,9-11,14-16,21-31,33-37,76H2,1-4H3,(H2,77,109)(H,84,90)(H,88,105)(H,89,111)(H,91,106)(H,92,115)(H,93,117)(H,94,112)(H,95,116)(H,96,120)(H,97,119)(H,98,113)(H,99,121)(H,100,110)(H,101,118)(H,102,114)(H,107,108)(H4,78,79,85)(H4,80,81,86)(H4,82,83,87)/t39-,44-,45-,46-,47+,48+,49+,50-,51-,52-,53+,54-,55+,59-/m0/s1
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| InChIKey |
BPBLMVGGYSQHJY-CLVYSTAZSA-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