General Information of the Compound
| Compound ID |
CP0451176
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| Compound Name |
(1R,6R,9R,15S,18R,21R,24R,34R,37S,40R)-34-acetamido-37-[(4-chlorophenyl)methyl]-15,21-bis[3-(diaminomethylideneamino)propyl]-40-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-3,8,14,17,20,23,28,31,35,38,41,43-dodecaoxo-4,7,13,16,19,22,27,30,36,39,42,44-dodecazatricyclo[22.18.2.09,13]tetratetracontane-6-carboxamide
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| Structure |
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| Formula |
C63H90ClN21O14
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| Molecular Weight |
1400.999
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| Canonical SMILES |
CC(C)C[C@H]1NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H]2CCNC(=O)CNC(=O)CC[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/C63H90ClN21O14/c1-32(2)25-43-56(94)79-42(12-7-22-72-63(68)69)61(99)85-24-8-13-48(85)60(98)84-47(52(65)90)30-74-50(88)28-46-59(97)78-41(55(93)77-39(53(91)80-43)11-6-21-71-62(66)67)20-23-70-51(89)31-75-49(87)19-18-40(76-33(3)86)54(92)81-44(26-34-14-16-36(64)17-15-34)57(95)82-45(58(96)83-46)27-35-29-73-38-10-5-4-9-37(35)38/h4-5,9-10,14-17,29,32,39-48,73H,6-8,11-13,18-28,30-31H2,1-3H3,(H2,65,90)(H,70,89)(H,74,88)(H,75,87)(H,76,86)(H,77,93)(H,78,97)(H,79,94)(H,80,91)(H,81,92)(H,82,95)(H,83,96)(H,84,98)(H4,66,67,71)(H4,68,69,72)/t39-,40-,41-,42+,43-,44+,45-,46-,47-,48-/m1/s1
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| InChIKey |
SLCSLXVAIRJMHU-MIHNFSSJSA-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