General Information of the Compound
| Compound ID |
CP0475177
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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-[(4-phenylphenyl)methyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]propylurea
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| Structure |
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| Formula |
C51H60N10O7
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| Molecular Weight |
925.104
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| Canonical SMILES |
CN1[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N(C)[C@@H](Cc2ccc(cc2)-c2ccccc2)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C1=O
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| InChI |
InChI=1S/C51H60N10O7/c1-60-43(15-9-27-56-51(54)68)46(64)59-42(30-34-18-23-36-12-6-7-13-38(36)28-34)49(67)61(2)44(31-33-16-21-37(22-17-33)35-10-4-3-5-11-35)47(65)58-41(29-32-19-24-39(62)25-20-32)45(63)57-40(48(60)66)14-8-26-55-50(52)53/h3-7,10-13,16-25,28,40-44,62H,8-9,14-15,26-27,29-31H2,1-2H3,(H,57,63)(H,58,65)(H,59,64)(H4,52,53,55)(H3,54,56,68)/t40-,41+,42-,43-,44-/m0/s1
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| InChIKey |
RQVLRKYMZVWACJ-RSKNNDJWSA-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