General Information of the Compound
| Compound ID |
CP0471608
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| Compound Name |
2-[3-[(3S,6S,9S,12R,15S)-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-7-methyl-3-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]propyl]guanidine
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| Structure |
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| Formula |
C45H51N9O6
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| Molecular Weight |
813.96
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| Canonical SMILES |
CN1[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O
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| InChI |
InChI=1S/C45H51N9O6/c1-53-38(12-6-20-48-45(46)47)41(57)52-36(24-28-14-17-29-8-2-3-9-30(29)22-28)44(60)54-21-7-13-39(54)42(58)50-35(23-27-15-18-32(55)19-16-27)40(56)51-37(43(53)59)25-31-26-49-34-11-5-4-10-33(31)34/h2-5,8-11,14-19,22,26,35-39,49,55H,6-7,12-13,20-21,23-25H2,1H3,(H,50,58)(H,51,56)(H,52,57)(H4,46,47,48)/t35-,36+,37+,38+,39+/m1/s1
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| InChIKey |
DOUFOYKHURLJMT-MEBUQTMISA-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: PT04108, Atypical chemokine receptor 3
Protein ID: PT02059, C-X-C chemokine receptor type 4