General Information of the Compound
| Compound ID |
CP0472888
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| Compound Name |
3-[(1S,4R,7S,10S,13S)-7-[3-(diaminomethylideneamino)propyl]-4-[(4-hydroxyphenyl)methyl]-9-methyl-13-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-3,6,9,12,15-pentazatricyclo[13.7.0.016,21]docosa-16,18,20-trien-10-yl]propylurea
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| Structure |
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| Formula |
C44H52N10O7
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| Molecular Weight |
832.963
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| Canonical SMILES |
CN1[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N2[C@@H](Cc3ccccc23)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/C44H52N10O7/c1-53-36(13-7-21-49-44(47)61)39(57)52-34(24-27-14-17-28-8-2-3-9-29(28)22-27)42(60)54-35-12-5-4-10-30(35)25-37(54)40(58)51-33(23-26-15-18-31(55)19-16-26)38(56)50-32(41(53)59)11-6-20-48-43(45)46/h2-5,8-10,12,14-19,22,32-34,36-37,55H,6-7,11,13,20-21,23-25H2,1H3,(H,50,56)(H,51,58)(H,52,57)(H4,45,46,48)(H3,47,49,61)/t32-,33+,34-,36-,37-/m0/s1
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| InChIKey |
BPGOESROVOSMPG-CVXAHBFTSA-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