General Information of the Compound
| Compound ID |
CP0958646
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| Compound Name |
N-[4-[[[[[4,10-Bis(carboxymethyl)-7-(dihydroxyphosphinyl)methyl-1,4,7,10-tetraazacyclododec-1-yl]acetyl]amino]acetyl]amino]benzoyl]-L-glutaminyl-L-tryptophyl-L-alanyl-L-valyl-glycyl-L-histidyl-L-leucil-L-methioninamide
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| Structure |
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| Formula |
C67H100N19O19PS
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| Molecular Weight |
1538.692
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)c1ccc(NC(=O)CNC(=O)CN2CCN(CC(=O)O)CCN(CP(=O)(O)O)CCN(CC(=O)O)CC2)cc1)C(C)C)C(N)=O
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| InChI |
InChI=1S/C67H100N19O19PS/c1-39(2)27-50(65(100)78-48(60(69)95)17-26-107-6)80-66(101)52(29-45-31-70-37-74-45)77-55(89)33-73-67(102)59(40(3)4)82-61(96)41(5)75-64(99)51(28-43-30-71-47-10-8-7-9-46(43)47)81-63(98)49(15-16-53(68)87)79-62(97)42-11-13-44(14-12-42)76-54(88)32-72-56(90)34-83-18-20-84(35-57(91)92)22-24-86(38-106(103,104)105)25-23-85(21-19-83)36-58(93)94/h7-14,30-31,37,39-41,48-52,59,71H,15-29,32-36,38H2,1-6H3,(H2,68,87)(H2,69,95)(H,70,74)(H,72,90)(H,73,102)(H,75,99)(H,76,88)(H,77,89)(H,78,100)(H,79,97)(H,80,101)(H,81,98)(H,82,96)(H,91,92)(H,93,94)(H2,103,104,105)/t41-,48-,49-,50-,51-,52-,59-/m0/s1
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| InChIKey |
PBGDPNKDHDKUAZ-CADXXNFBSA-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