General Information of the Compound
| Compound ID |
CP0953197
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| Compound Name |
(3S,6S,9S,12S,15S,18R,26R,29S)-18-[(2-aminoacetyl)amino]-9-(3-amino-3-oxo-propyl)-3-(carboxymethyl)-12-(3-guanidinopropyl)-15-[(1R)-1-hydroxyethyl]-6-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,22,28-octaoxo-20,24-dithia-1,4,7,10,13,16,27-heptazabicyclo[27.3.0]dotriacontane-26-carboxylic acid
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| Structure |
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| Formula |
C46H66N14O15S2
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| Molecular Weight |
1119.251
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| Canonical SMILES |
C[C@@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSCC(=O)CSC[C@@H](C(=O)O)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)NC1=O
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| InChI |
InChI=1S/C46H66N14O15S2/c1-22(61)37-43(72)55-27(8-4-12-51-46(49)50)38(67)54-28(10-11-34(48)63)39(68)56-29(14-23-17-52-26-7-3-2-6-25(23)26)40(69)57-30(15-36(65)66)44(73)60-13-5-9-33(60)42(71)58-32(45(74)75)21-77-19-24(62)18-76-20-31(41(70)59-37)53-35(64)16-47/h2-3,6-7,17,22,27-33,37,52,61H,4-5,8-16,18-21,47H2,1H3,(H2,48,63)(H,53,64)(H,54,67)(H,55,72)(H,56,68)(H,57,69)(H,58,71)(H,59,70)(H,65,66)(H,74,75)(H4,49,50,51)/t22-,27+,28+,29+,30+,31+,32+,33+,37+/m1/s1
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| InChIKey |
QRDGKQSDVDYEDD-WLLRZNNESA-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