General Information of the Compound
| Compound ID |
CP0962539
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| Compound Name |
CMPLHSRVPFP-amide
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| Formula |
C58H91N17O12S2
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| Molecular Weight |
1282.607
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@@H](N)CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
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| InChI |
InChI=1S/C58H91N17O12S2/c1-32(2)25-39(69-53(83)44-17-11-22-74(44)55(85)38(19-24-89-5)67-48(78)36(59)30-88)50(80)68-40(27-35-28-63-31-65-35)51(81)71-42(29-76)52(82)66-37(15-9-20-64-58(61)62)49(79)72-46(33(3)4)57(87)75-23-12-18-45(75)54(84)70-41(26-34-13-7-6-8-14-34)56(86)73-21-10-16-43(73)47(60)77/h6-8,13-14,28,31-33,36-46,76,88H,9-12,15-27,29-30,59H2,1-5H3,(H2,60,77)(H,63,65)(H,66,82)(H,67,78)(H,68,80)(H,69,83)(H,70,84)(H,71,81)(H,72,79)(H4,61,62,64)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
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| InChIKey |
SUWXGFJVTBICKW-HDKAIKTRSA-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: PT06297, Apelin receptor
Protein ID: PT05078, Apelin receptor