General Information of the Compound
| Compound ID |
CP0405059
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| Compound Name |
2-[(3R,6S,9R,12S,15S,20S)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidobutanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-9-[3-(diaminomethylideneamino)propyl]-6-(2-methylpropyl)-2,5,8,11,14,17,19-heptaoxo-1,4,7,10,13,18-hexazabicyclo[18.3.0]tricosan-18-yl]acetic acid
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| Structure |
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| Formula |
C60H85FN16O14
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| Molecular Weight |
1273.436
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| Canonical SMILES |
CC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CC(=O)N(CC(O)=O)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC1=O
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| InChI |
InChI=1S/C60H85FN16O14/c1-5-38(68-33(4)78)51(83)73-44(27-34-17-19-36(61)20-18-34)55(87)74-45(28-35-30-67-39-13-7-6-12-37(35)39)56(88)75-46-29-49(80)77(31-50(81)82)59(91)47-16-11-25-76(47)58(90)42(14-8-9-23-62)71-54(86)43(26-32(2)3)72-52(84)40(15-10-24-66-60(64)65)69-53(85)41(70-57(46)89)21-22-48(63)79/h6-7,12-13,17-20,30,32,38,40-47,67H,5,8-11,14-16,21-29,31,62H2,1-4H3,(H2,63,79)(H,68,78)(H,69,85)(H,70,89)(H,71,86)(H,72,84)(H,73,83)(H,74,87)(H,75,88)(H,81,82)(H4,64,65,66)/t38-,40+,41-,42+,43-,44-,45-,46-,47-/m0/s1
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| InChIKey |
DYTPLPKWBNQBDJ-SNOJSAPCSA-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