General Information of the Compound
| Compound ID |
CP0519962
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| Compound Name |
3-[(3S,6S,9S,12R,15S)-9-[3-(diaminomethylideneamino)propyl]-12-[(4-hydroxyphenyl)methyl]-7-methyl-3-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazatricyclo[13.8.0.017,22]tricosa-17,19,21-trien-6-yl]propylurea
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| Structure |
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| Formula |
C45H54N10O7
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| Molecular Weight |
846.99
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| Canonical SMILES |
CN1[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C1=O
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| InChI |
InChI=1S/C45H54N10O7/c1-54-37(13-7-21-50-45(48)62)40(58)53-36(24-28-14-17-29-8-2-3-9-30(29)22-28)43(61)55-26-32-11-5-4-10-31(32)25-38(55)41(59)52-35(23-27-15-18-33(56)19-16-27)39(57)51-34(42(54)60)12-6-20-49-44(46)47/h2-5,8-11,14-19,22,34-38,56H,6-7,12-13,20-21,23-26H2,1H3,(H,51,57)(H,52,59)(H,53,58)(H4,46,47,49)(H3,48,50,62)/t34-,35+,36-,37-,38-/m0/s1
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| InChIKey |
ALHAYGHGMHOIGZ-VNACGOBZSA-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