General Information of the Compound
| Compound ID |
CP0970168
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| Compound Name |
(3S,6S,9S,12S,15S,18R,26R,29S,32S,35S)-18-[(2-aminoacetyl)amino]-9-(3-amino-3-oxo-propyl)-3-(carboxymethyl)-12-(3-guanidinopropyl)-15-[(1R)-1-hydroxyethyl]-32-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-29-isobutyl-2,5,8,11,14,17,22,28,31,34-decaoxo-20,24-dithia-1,4,7,10,13,16,27,30,33-nonazabicyclo[33.3.0]octatriacontane-26-carboxylic acid
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| Structure |
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| Formula |
C55H82N16O18S2
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| Molecular Weight |
1319.489
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)CN)CSCC(=O)CSC[C@@H](C(=O)O)NC1=O
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| InChI |
InChI=1S/C55H82N16O18S2/c1-26(2)16-34-47(81)69-39(54(88)89)25-91-23-29(74)22-90-24-38(62-42(76)19-56)50(84)70-44(27(3)73)52(86)64-32(10-6-14-60-55(58)59)45(79)63-33(12-13-41(57)75)46(80)66-35(17-28-20-61-31-9-5-4-8-30(28)31)48(82)67-36(18-43(77)78)53(87)71-15-7-11-40(71)51(85)68-37(21-72)49(83)65-34/h4-5,8-9,20,26-27,32-40,44,61,72-73H,6-7,10-19,21-25,56H2,1-3H3,(H2,57,75)(H,62,76)(H,63,79)(H,64,86)(H,65,83)(H,66,80)(H,67,82)(H,68,85)(H,69,81)(H,70,84)(H,77,78)(H,88,89)(H4,58,59,60)/t27-,32+,33+,34+,35+,36+,37+,38+,39+,40+,44+/m1/s1
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| InChIKey |
FEMPEVVCTMZFEK-RTXJLACASA-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