General Information of the Compound
| Compound ID |
CP0943742
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| Compound Name |
[Pyr1]-Apelin-13
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| Structure |
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| Formula |
C69H110N22O15S
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| Molecular Weight |
1519.845
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
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| InChI |
InChI=1S/C69H110N22O15S/c1-40(2)32-48(85-59(97)45(18-10-27-77-69(73)74)83-63(101)52-19-11-28-89(52)37-42(16-9-26-76-68(71)72)80-58(96)46-22-23-55(93)81-46)60(98)88-51(38-92)62(100)86-49(34-43-35-75-39-79-43)61(99)82-44(17-7-8-25-70)57(95)78-36-56(94)90-29-12-20-53(90)64(102)84-47(24-31-107-3)66(104)91-30-13-21-54(91)65(103)87-50(67(105)106)33-41-14-5-4-6-15-41/h4-6,14-15,35,39-40,42,44-54,92H,7-13,16-34,36-38,70H2,1-3H3,(H,75,79)(H,78,95)(H,80,96)(H,81,93)(H,82,99)(H,83,101)(H,84,102)(H,85,97)(H,86,100)(H,87,103)(H,88,98)(H,105,106)(H4,71,72,76)(H4,73,74,77)/t42-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1
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| InChIKey |
VTAOHESMQKWEHT-CRUUWIKHSA-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: PT05078, Apelin receptor