General Information of the Compound
| Compound ID |
CP0505843
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| Compound Name |
(1R,6R,9R,15S,18R,21R,24R,32R,35S,38R)-32-acetamido-35-[(4-chlorophenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-38-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-21-(naphthalen-2-ylmethyl)-3,8,14,17,20,23,27,30,33,36,39,41-dodecaoxo-4,7,13,16,19,22,26,29,34,37,40,42-dodecazatricyclo[22.16.2.09,13]dotetracontane-6-carboxamide
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| Structure |
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| Formula |
C68H85ClN18O14
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| Molecular Weight |
1413.993
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| Canonical SMILES |
CC(C)C[C@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CNC(=O)CNC(=O)C[C@@H](NC(C)=O)C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@H](CC(=O)NC[C@@H](NC(=O)[C@H]3CCCN3C(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O)C(=O)N2
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| InChI |
InChI=1S/C68H85ClN18O14/c1-35(2)24-46-59(93)79-45(14-8-22-73-68(71)72)67(101)87-23-9-15-54(87)66(100)85-52(58(70)92)32-75-55(89)30-51-64(98)86-53(65(99)82-48(61(95)80-46)27-38-16-19-39-10-4-5-11-40(39)25-38)33-76-57(91)34-77-56(90)29-50(78-36(3)88)63(97)81-47(26-37-17-20-42(69)21-18-37)60(94)83-49(62(96)84-51)28-41-31-74-44-13-7-6-12-43(41)44/h4-7,10-13,16-21,25,31,35,45-54,74H,8-9,14-15,22-24,26-30,32-34H2,1-3H3,(H2,70,92)(H,75,89)(H,76,91)(H,77,90)(H,78,88)(H,79,93)(H,80,95)(H,81,97)(H,82,99)(H,83,94)(H,84,96)(H,85,100)(H,86,98)(H4,71,72,73)/t45-,46+,47-,48+,49+,50+,51+,52+,53+,54+/m0/s1
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| InChIKey |
STUAICLLRPVCSD-YBQPYACOSA-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