General Information of the Compound
| Compound ID |
CP0853476
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| Compound Name |
[N40,Pro1,Tyr4,Nle 14]BB
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| Structure |
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| Formula |
C84H132N28O19
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| Molecular Weight |
1838.157
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| Canonical SMILES |
CCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C(CNCCN)CNCCN)C(C)C)C(N)=O
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| InChI |
InChI=1S/C84H132N28O19/c1-7-8-9-16-55(71(90)119)104-78(126)59(33-45(2)3)108-79(127)62(36-51-41-95-44-100-51)102-69(118)43-99-82(130)70(46(4)5)111-72(120)47(6)101-77(125)61(35-49-40-97-54-15-11-10-14-53(49)54)110-76(124)57(23-25-65(87)114)106-80(128)63(37-67(89)116)103-68(117)42-98-73(121)60(34-48-19-21-52(113)22-20-48)109-74(122)56(17-12-29-96-84(91)92)105-75(123)58(24-26-66(88)115)107-81(129)64-18-13-32-112(64)83(131)50(38-93-30-27-85)39-94-31-28-86/h10-11,14-15,19-22,40-41,44-47,50,55-64,70,93-94,97,113H,7-9,12-13,16-18,23-39,42-43,85-86H2,1-6H3,(H2,87,114)(H2,88,115)(H2,89,116)(H2,90,119)(H,95,100)(H,98,121)(H,99,130)(H,101,125)(H,102,118)(H,103,117)(H,104,126)(H,105,123)(H,106,128)(H,107,129)(H,108,127)(H,109,122)(H,110,124)(H,111,120)(H4,91,92,96)/t47-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,70-/m0/s1
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| InChIKey |
KQHZZRQJOXXKSD-ASECSDFGSA-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