General Information of the Compound
Compound ID
CP0085448
Compound Name
Ajmaline
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Structure
Formula
C20H26N2O2
Molecular Weight
326.44
Canonical SMILES
CCC1C2CC3C4N(C)c5ccccc5C44CC(C2[C@H]4O)N3C1O
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InChI
InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10?,11?,14?,15?,16?,17?,18-,19?,20?/m1/s1
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InChIKey
CJDRUOGAGYHKKD-FUIWMBJSSA-N
Physicochemical Property
logP
1.5545
Rotatable Bonds
1
Heavy Atom Count
24
Polar Areas
46.94
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
24

"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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PubChem ID
CID: 70691408
ChEMBL ID
CHEMBL2105617
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: PT00817, Cytochrome P450 2D6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 1000 nM
   TI
   LI
   LO
   TS