General Information of the Compound
| Compound ID |
CP0502419
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| Compound Name |
(1R,4S,7S,13S,16S,21S,24R,27R,34S)-27-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-7-[3-(diaminomethylideneamino)propyl]-34-[(4-hydroxyphenyl)methyl]-24-(1H-indol-3-ylmethyl)-4-(2-methylpropyl)-2,5,8,14,19,23,26,33,36-nonaoxo-29,30-dithia-3,6,9,15,18,22,25,32,35-nonazatricyclo[19.10.5.09,13]hexatriacontane-16-carboxamide
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| Structure |
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| Formula |
C65H82N16O13S2
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| Molecular Weight |
1359.604
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(C)=O)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)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
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| InChI |
InChI=1S/C65H82N16O13S2/c1-34(2)24-45-56(86)73-44(14-8-22-69-65(67)68)64(94)81-23-9-15-53(81)63(93)78-50(55(66)85)31-71-54(84)29-49-60(90)75-47(26-36-17-20-41(83)21-18-36)58(88)80-51(61(91)74-45)32-95-96-33-52(62(92)76-48(59(89)77-49)28-40-30-70-43-13-7-6-12-42(40)43)79-57(87)46(72-35(3)82)27-37-16-19-38-10-4-5-11-39(38)25-37/h4-7,10-13,16-21,25,30,34,44-53,70,83H,8-9,14-15,22-24,26-29,31-33H2,1-3H3,(H2,66,85)(H,71,84)(H,72,82)(H,73,86)(H,74,91)(H,75,90)(H,76,92)(H,77,89)(H,78,93)(H,79,87)(H,80,88)(H4,67,68,69)/t44-,45-,46+,47-,48+,49-,50-,51-,52-,53-/m0/s1
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| InChIKey |
WQUGWSDTUGVXNP-JZLIMDKMSA-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