General Information of the Compound
| Compound ID |
CP0417678
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| Compound Name |
3-[(2S,5S,8S,11R,14S)-14-[3-(diaminomethylideneamino)propyl]-11-[(4-hydroxyphenyl)methyl]-1,7-dimethyl-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]propylurea
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| Structure |
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| Formula |
C39H52N10O7S
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| Molecular Weight |
804.975
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| Canonical SMILES |
CN1[C@H](CS)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N(C)[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C1=O
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| InChI |
InChI=1S/C39H52N10O7S/c1-48-31(10-6-18-44-39(42)56)34(52)47-30(21-24-11-14-25-7-3-4-8-26(25)19-24)37(55)49(2)32(22-57)35(53)46-29(20-23-12-15-27(50)16-13-23)33(51)45-28(36(48)54)9-5-17-43-38(40)41/h3-4,7-8,11-16,19,28-32,50,57H,5-6,9-10,17-18,20-22H2,1-2H3,(H,45,51)(H,46,53)(H,47,52)(H4,40,41,43)(H3,42,44,56)/t28-,29+,30-,31-,32+/m0/s1
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| InChIKey |
DLTLQEFHJJGGMW-AXJWHHPRSA-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