General Information of the Compound
Compound ID
CP0010012
Compound Name
N,N'-bis[11-[[(4aR,5aS,8aR,13aS,15aS,15bR)-14-oxo-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-10-yl]amino]-11-oxoundecyl]octanediamide
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Formula
C72H98N8O8
Molecular Weight
1203.624
Canonical SMILES
O=C(CCCCCCC(=O)NCCCCCCCCCCC(=O)Nc1ccc2N3[C@H]4[C@@H]5[C@H](CC3=O)OCC=C3CN6CC[C@]4([C@@H]6C[C@H]53)c2c1)NCCCCCCCCCCC(=O)Nc1ccc2N3[C@H]4[C@@H]5[C@H](CC3=O)OCC=C3CN6CC[C@]4([C@@H]6C[C@H]53)c2c1
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InChI
InChI=1S/C72H98N8O8/c81-61(73-33-19-13-7-3-1-5-9-17-23-63(83)75-49-25-27-55-53(39-49)71-31-35-77-45-47-29-37-87-57-43-65(85)79(55)69(71)67(57)51(47)41-59(71)77)21-15-11-12-16-22-62(82)74-34-20-14-8-4-2-6-10-18-24-64(84)76-50-26-28-56-54(40-50)72-32-36-78-46-48-30-38-88-58-44-66(86)80(56)70(72)68(58)52(48)42-60(72)78/h25-30,39-40,51-52,57-60,67-70H,1-24,31-38,41-46H2,(H,73,81)(H,74,82)(H,75,83)(H,76,84)/t51-,52-,57-,58-,59-,60-,67-,68-,69-,70-,71+,72+/m0/s1
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InChIKey
YSCBBEKAPHDDAN-ZZSDGBHCSA-N
Physicochemical Property
logP
10.6704
Rotatable Bonds
31
Heavy Atom Count
88
Polar Areas
181.96
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
10
Complexity
88

"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).

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ChEMBL ID
CHEMBL4873219
Map of Molecular Bioactivity Related to the Compound
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
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT05068, Glycine receptor subunit alpha-1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 1400 nM
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