General Information of the Compound
| Compound ID |
CP0501362
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| Compound Name |
2-[4-[2-[[6-[[(2S)-1,4-bis[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
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| Structure |
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| Formula |
C98H134N24O22
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| Molecular Weight |
2000.296
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| Canonical SMILES |
CN1[C@H](CCCNC(=O)C[C@H](NC(=O)CCCCCNC(=O)CN2CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC2)C(=O)NCCC[C@H]2N(C)C(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)CNC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](CCCN=C(N)N)NC2=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C1=O
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| InChI |
InChI=1S/C98H134N24O22/c1-117-78(93(141)113-71(18-10-38-106-97(99)100)91(139)115-73(52-63-23-29-65-14-5-7-16-67(65)48-63)89(137)108-55-82(127)111-76(95(117)143)50-61-25-31-69(123)32-26-61)20-12-36-103-81(126)54-75(110-80(125)22-4-3-9-35-104-84(129)57-119-40-42-120(58-85(130)131)44-46-122(60-87(134)135)47-45-121(43-41-119)59-86(132)133)88(136)105-37-13-21-79-94(142)114-72(19-11-39-107-98(101)102)92(140)116-74(53-64-24-30-66-15-6-8-17-68(66)49-64)90(138)109-56-83(128)112-77(96(144)118(79)2)51-62-27-33-70(124)34-28-62/h5-8,14-17,23-34,48-49,71-79,123-124H,3-4,9-13,18-22,35-47,50-60H2,1-2H3,(H,103,126)(H,104,129)(H,105,136)(H,108,137)(H,109,138)(H,110,125)(H,111,127)(H,112,128)(H,113,141)(H,114,142)(H,115,139)(H,116,140)(H,130,131)(H,132,133)(H,134,135)(H4,99,100,106)(H4,101,102,107)/t71-,72-,73-,74-,75-,76+,77+,78+,79+/m0/s1
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| InChIKey |
ARTXPBGRIIABDM-QUUDREPISA-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