General Information of the Compound
| Compound ID |
CP0402549
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| Compound Name |
(1R,6R,9R,15S,18R,21S,24R,29R,32S,35R)-29-acetamido-32-[(4-chlorophenyl)methyl]-15,21-bis[3-(diaminomethylideneamino)propyl]-35-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-3,8,14,17,20,23,30,33,36,38-decaoxo-26,27-dithia-4,7,13,16,19,22,31,34,37,39-decazatricyclo[22.13.2.09,13]nonatriacontane-6-carboxamide
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| Structure |
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| Formula |
C58H82ClN19O12S2
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| Molecular Weight |
1337.002
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| Canonical SMILES |
CC(C)C[C@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSSC[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/C58H82ClN19O12S2/c1-29(2)21-38-49(83)71-37(12-7-19-66-58(63)64)56(90)78-20-8-13-45(78)55(89)76-42(47(60)81)26-68-46(80)24-41-52(86)77-44(54(88)70-36(48(82)72-38)11-6-18-65-57(61)62)28-92-91-27-43(69-30(3)79)53(87)73-39(22-31-14-16-33(59)17-15-31)50(84)74-40(51(85)75-41)23-32-25-67-35-10-5-4-9-34(32)35/h4-5,9-10,14-17,25,29,36-45,67H,6-8,11-13,18-24,26-28H2,1-3H3,(H2,60,81)(H,68,80)(H,69,79)(H,70,88)(H,71,83)(H,72,82)(H,73,87)(H,74,84)(H,75,85)(H,76,89)(H,77,86)(H4,61,62,65)(H4,63,64,66)/t36-,37-,38+,39-,40+,41+,42+,43-,44-,45+/m0/s1
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| InChIKey |
ITNJKHBFVMXEJZ-UTJXNQLRSA-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