General Information of the Compound
| Compound ID |
CP0495014
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| Compound Name |
Ac-D-Nal-[D-(pCl)Phe]-D-Pal-Ser-[Aph(EtCbm)]-D-[Aph(EtCbm)]-Leu-ILys-Pro-DAla-NH2
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| Structure |
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| Formula |
C82H108ClN17O14
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| Molecular Weight |
1591.324
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| Canonical SMILES |
CCNC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(=O)NCC)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
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| InChI |
InChI=1S/C82H108ClN17O14/c1-9-86-81(113)91-60-32-25-53(26-33-60)42-66(74(106)94-63(39-48(3)4)72(104)93-62(20-13-14-37-88-49(5)6)80(112)100-38-16-21-70(100)79(111)89-50(7)71(84)103)96-76(108)67(43-54-27-34-61(35-28-54)92-82(114)87-10-2)98-78(110)69(47-101)99-77(109)68(45-56-17-15-36-85-46-56)97-75(107)65(41-52-23-30-59(83)31-24-52)95-73(105)64(90-51(8)102)44-55-22-29-57-18-11-12-19-58(57)40-55/h11-12,15,17-19,22-36,40,46,48-50,62-70,88,101H,9-10,13-14,16,20-21,37-39,41-45,47H2,1-8H3,(H2,84,103)(H,89,111)(H,90,102)(H,93,104)(H,94,106)(H,95,105)(H,96,108)(H,97,107)(H,98,110)(H,99,109)(H2,86,91,113)(H2,87,92,114)/t50-,62+,63+,64-,65-,66-,67+,68-,69+,70+/m1/s1
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| InChIKey |
CQNFYZQMLPNPAY-OUPPYNCOSA-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