General Information of the Compound
| Compound ID |
CP0463442
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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-pentazabicyclo[13.3.0]octadecan-6-yl]propanamide
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| Structure |
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| Formula |
C39H49N9O7
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| Molecular Weight |
755.877
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| Canonical SMILES |
CN1[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N2CCC[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/C39H49N9O7/c1-47-31(16-17-33(40)50)35(52)46-30(22-24-10-13-25-6-2-3-7-26(25)20-24)38(55)48-19-5-9-32(48)36(53)45-29(21-23-11-14-27(49)15-12-23)34(51)44-28(37(47)54)8-4-18-43-39(41)42/h2-3,6-7,10-15,20,28-32,49H,4-5,8-9,16-19,21-22H2,1H3,(H2,40,50)(H,44,51)(H,45,53)(H,46,52)(H4,41,42,43)/t28-,29+,30-,31-,32-/m0/s1
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| InChIKey |
CKFOZCWXDYIASA-RTMXLORFSA-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