General Information of the Compound
| Compound ID |
CP0134132
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| Compound Name |
(4S)-4-amino-5-[[(2S,3R)-1-[(2S)-2-[[(2S)-1-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-5-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C65H87N13O18S2
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| Molecular Weight |
1402.618
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C)C(O)=O
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| InChI |
InChI=1S/C65H87N13O18S2/c1-34(2)53(65(95)96)75-62(92)50-33-98-97-32-48(74-59(89)46(30-52(83)84)72-61(91)49-18-12-26-78(49)64(94)54(35(3)79)76-55(85)41(67)23-24-51(81)82)60(90)70-44(27-36-13-6-5-7-14-36)57(87)71-45(29-38-31-68-42-16-9-8-15-40(38)42)58(88)69-43(17-10-11-25-66)56(86)73-47(63(93)77(50)4)28-37-19-21-39(80)22-20-37/h5-9,13-16,19-22,31,34-35,41,43-50,53-54,68,79-80H,10-12,17-18,23-30,32-33,66-67H2,1-4H3,(H,69,88)(H,70,90)(H,71,87)(H,72,91)(H,73,86)(H,74,89)(H,75,92)(H,76,85)(H,81,82)(H,83,84)(H,95,96)/t35-,41+,43+,44+,45+,46+,47+,48+,49+,50+,53+,54+/m1/s1
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| InChIKey |
OWSDZRKVENXTPU-JWNUYQQJSA-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