General Information of the Compound
| Compound ID |
CP0921495
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| Compound Name |
(3S)-3-amino-3-{[(1S)-1-{[(1S)-1-{[(2S,5S,8S)-11-[(benzylamino)methyl]-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 |
C53H68N12O17S3
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| Molecular Weight |
1241.395
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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](CNCc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O
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| InChI |
InChI=1S/C53H68N12O17S3/c1-83-18-16-36-48(73)63-40(23-45(69)70)52(77)64-41(26-55-24-30-8-4-3-5-9-30)47(72)58-28-43(66)57-27-42(53(78)62-39(51(76)60-36)21-31-25-56-35-11-7-6-10-33(31)35)65-49(74)37(17-19-84-2)59-50(75)38(61-46(71)34(54)22-44(67)68)20-29-12-14-32(15-13-29)82-85(79,80)81/h3-15,25,34,36-42,55-56H,16-24,26-28,54H2,1-2H3,(H,57,66)(H,58,72)(H,59,75)(H,60,76)(H,61,71)(H,62,78)(H,63,73)(H,64,77)(H,65,74)(H,67,68)(H,69,70)(H,79,80,81)/t34-,36-,37-,38-,39-,40-,41-,42-/m0/s1
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| InChIKey |
RPBUKSSXZOTDHX-IGHJTHJISA-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