General Information of the Compound
Compound ID |
CP0502719
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Compound Name |
Atrial natriuretic peptide analogue
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Structure |
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Formula |
C72H110N24O19S4
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Molecular Weight |
1744.089
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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](C)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/C72H110N24O19S4/c1-6-37(2)57-70(115)93-51(33-97)67(112)95-53(69(114)90-48(27-40-16-18-42(98)19-17-40)64(109)86-44(58(74)103)14-10-22-80-71(75)76)35-119-118-34-52(94-60(105)43(73)20-24-116-4)68(113)91-49(28-41-30-79-36-84-41)65(110)89-47(26-39-12-8-7-9-13-39)61(106)83-31-54(99)82-32-55(100)85-38(3)59(104)87-46(21-25-117-5)62(107)92-50(29-56(101)102)66(111)88-45(63(108)96-57)15-11-23-81-72(77)78/h7-9,12-13,16-19,30,36-38,43-53,57,97-98H,6,10-11,14-15,20-29,31-35,73H2,1-5H3,(H2,74,103)(H,79,84)(H,82,99)(H,83,106)(H,85,100)(H,86,109)(H,87,104)(H,88,111)(H,89,110)(H,90,114)(H,91,113)(H,92,107)(H,93,115)(H,94,105)(H,95,112)(H,96,108)(H,101,102)(H4,75,76,80)(H4,77,78,81)/t37-,38-,43-,44-,45+,46+,47+,48-,49-,50-,51+,52-,53+,57-/m0/s1
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InChIKey |
XVBDWCJXVBATEG-ZDLFFAIXSA-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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PubChem ID | |||||||||||||||||||
ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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