General Information of the Compound
| Compound ID |
CP0412262
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| Compound Name |
2-[2-[2-[2-[2-[[(4R,4aS,7S,7aR,12bS)-4a,10-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]hydrazinyl]-2-oxoethoxy]-N-[2-[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenoxy]ethyl]acetamide
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| Structure |
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| Formula |
C50H55N9O12
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| Molecular Weight |
974.041
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| Canonical SMILES |
CN1CC[C@]23[C@H]4Oc5cc(O)cc(C[C@@H]1[C@]2(O)CC[C@@H]4NC(=O)COCC(=O)NNC(=O)COCC(=O)NCCOc1cccc(NC(=O)N[C@@H]2N=C(c4ccccc4)c4ccccc4N(C)C2=O)c1)c35
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| InChI |
InChI=1S/C50H55N9O12/c1-58-19-17-49-43-30-21-32(60)24-37(43)71-45(49)35(15-16-50(49,67)38(58)22-30)53-40(62)26-69-28-42(64)57-56-41(63)27-68-25-39(61)51-18-20-70-33-12-8-11-31(23-33)52-48(66)55-46-47(65)59(2)36-14-7-6-13-34(36)44(54-46)29-9-4-3-5-10-29/h3-14,21,23-24,35,38,45-46,60,67H,15-20,22,25-28H2,1-2H3,(H,51,61)(H,53,62)(H,56,63)(H,57,64)(H2,52,55,66)/t35-,38+,45-,46-,49-,50+/m0/s1
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| InChIKey |
XLQIEICIMTUDOM-GFCLZHIZSA-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
Protein ID: PT01124, Gastrin/cholecystokinin type B receptor
Protein ID: PT01515, Mu-type opioid receptor