General Information of the Compound
| Compound ID |
CP0853928
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| Compound Name |
NH2-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Sta(S-OH)-D-A-E-F-R
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| Structure |
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| Formula |
C78H126N20O30
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| Molecular Weight |
1823.976
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(C)C
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| InChI |
InChI=1S/C78H126N20O30/c1-9-38(6)62(97-69(119)46(23-27-59(110)111)88-66(116)44(21-25-57(106)107)90-76(126)63(40(8)100)98-65(115)42(80)18-13-14-28-79)75(125)95-52(35-99)73(123)89-45(22-26-58(108)109)68(118)96-61(37(4)5)74(124)94-50(32-54(81)102)72(122)92-48(30-36(2)3)53(101)34-55(103)86-51(33-60(112)113)70(120)85-39(7)64(114)87-43(20-24-56(104)105)67(117)93-49(31-41-16-11-10-12-17-41)71(121)91-47(77(127)128)19-15-29-84-78(82)83/h10-12,16-17,36-40,42-53,61-63,99-101H,9,13-15,18-35,79-80H2,1-8H3,(H2,81,102)(H,85,120)(H,86,103)(H,87,114)(H,88,116)(H,89,123)(H,90,126)(H,91,121)(H,92,122)(H,93,117)(H,94,124)(H,95,125)(H,96,118)(H,97,119)(H,98,115)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,127,128)(H4,82,83,84)/t38-,39-,40+,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,61-,62-,63-/m0/s1
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| InChIKey |
CCAXOXYJXXZEOE-CLXUFBEZSA-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