General Information of the Compound
| Compound ID |
CP0970589
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| Compound Name |
(3S,6S,9S,12S,15R,23R,26S)-15-[(2-aminoacetyl)amino]-6-(2-carboxyethyl)-9-(3-guanidinopropyl)-12-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,19,25-heptaoxo-17,21-dithia-1,4,7,10,13,24-hexazabicyclo[24.3.0]nonacosane-23-carboxylic acid
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| Structure |
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| Formula |
C42H60N12O13S2
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| Molecular Weight |
1005.147
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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](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
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| InChI |
InChI=1S/C42H60N12O13S2/c1-21(55)34-39(64)50-26(8-4-12-46-42(44)45)35(60)49-27(10-11-33(58)59)36(61)51-28(14-22-16-47-25-7-3-2-6-24(22)25)40(65)54-13-5-9-31(54)38(63)52-30(41(66)67)20-69-18-23(56)17-68-19-29(37(62)53-34)48-32(57)15-43/h2-3,6-7,16,21,26-31,34,47,55H,4-5,8-15,17-20,43H2,1H3,(H,48,57)(H,49,60)(H,50,64)(H,51,61)(H,52,63)(H,53,62)(H,58,59)(H,66,67)(H4,44,45,46)/t21-,26+,27+,28+,29+,30+,31+,34+/m1/s1
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| InChIKey |
RFCZYLBFJKIQNB-HLNWOGFUSA-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