General Information of the Compound
| Compound ID |
CP0273276
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| Compound Name |
N-[(1,1-dioxothian-4-yl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
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| Structure |
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| Formula |
C29H42N4O2S
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| Molecular Weight |
510.748
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| Canonical SMILES |
O=S1(=O)CCC(CNCCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc23)CC1
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| InChI |
InChI=1S/C29H42N4O2S/c34-36(35)17-12-23(13-18-36)20-30-14-3-4-16-33(28-11-5-9-24-10-6-15-31-29(24)28)22-27-19-25-7-1-2-8-26(25)21-32-27/h1-2,6-8,10,15,23,27-28,30,32H,3-5,9,11-14,16-22H2/t27-,28+/m1/s1
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| InChIKey |
DCUHJYNCNGXTKN-IZLXSDGUSA-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