General Information of the Compound
| Compound ID |
CP0086747
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| Compound Name |
(8S,11S,14S,17S,29S,32S,35S,38S)-10,31-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17,38-dicarboxylic acid
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| Structure |
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| Formula |
C78H92N16O14
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| Molecular Weight |
1477.692
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| Canonical SMILES |
CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(O)=O)cc1)C(O)=O
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| InChI |
InChI=1S/C78H92N16O14/c1-43(2)67(85-69(95)45(5)79-7)75(101)91-39-57-35-65(91)73(99)81-61(33-49-17-23-51-13-9-11-15-53(51)29-49)71(97)83-63(77(103)104)31-47-21-27-60(28-22-47)108-42-56-38-94(90-88-56)58-36-66(92(40-58)76(102)68(44(3)4)86-70(96)46(6)80-8)74(100)82-62(34-50-18-24-52-14-10-12-16-54(52)30-50)72(98)84-64(78(105)106)32-48-19-25-59(26-20-48)107-41-55-37-93(57)89-87-55/h9-30,37-38,43-46,57-58,61-68,79-80H,31-36,39-42H2,1-8H3,(H,81,99)(H,82,100)(H,83,97)(H,84,98)(H,85,95)(H,86,96)(H,103,104)(H,105,106)/t45-,46-,57-,58-,61-,62-,63-,64-,65-,66-,67-,68-/m0/s1
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| InChIKey |
JSGZGDDJOKLCEY-PFFMIVSTSA-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