General Information of the Compound
| Compound ID |
CP0921496
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| Compound Name |
(3S)-3-amino-3-{[(1S)-1-{[(1S)-1-{[(2S,5S,8S)-11-[2-(benzylamino)ethyl]-8-(carboxymethyl)-2-(1H-indol-3-ylmethyl)-5-[2-(methylsulfanyl)ethyl]-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexaazacyclononadecan-18-yl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-2-[4-(sulfooxy)phenyl]ethyl]carbamoyl}propanoic acid
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| Structure |
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| Formula |
C54H70N12O17S3
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| Molecular Weight |
1255.422
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| Canonical SMILES |
CSCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2ccc(OS(=O)(=O)O)cc2)NC(=O)[C@@H](N)CC(=O)O)CNC(=O)CNC(=O)[C@H](CCNCc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O
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| InChI |
InChI=1S/C54H70N12O17S3/c1-84-20-17-38-49(74)65-42(25-46(70)71)53(78)60-37(16-19-56-26-31-8-4-3-5-9-31)48(73)59-29-44(67)58-28-43(54(79)64-41(52(77)62-38)23-32-27-57-36-11-7-6-10-34(32)36)66-50(75)39(18-21-85-2)61-51(76)40(63-47(72)35(55)24-45(68)69)22-30-12-14-33(15-13-30)83-86(80,81)82/h3-15,27,35,37-43,56-57H,16-26,28-29,55H2,1-2H3,(H,58,67)(H,59,73)(H,60,78)(H,61,76)(H,62,77)(H,63,72)(H,64,79)(H,65,74)(H,66,75)(H,68,69)(H,70,71)(H,80,81,82)/t35-,37-,38-,39-,40-,41-,42-,43-/m0/s1
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| InChIKey |
QVCJDGWXMFICIO-LVHVEONVSA-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