General Information of the Compound
Compound ID
CP0067976
Compound Name
3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide
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Synonyms
3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide
915385-81-8
ABC 294640
ABC-294640
ABC294640
AKOS027327311
API0017247
BCP08959
BDBM50393642
BRD-A70814879-003-01-8
CHEBI:124965
CHEMBL2158685
CS-0877
DB12764
DRG21OQ517
EX-A1962
GTPL6624
HMS3402P05
HY-16015
MolPort-044-560-286
Opaganib
S7174
SB17167
SCHEMBL1548333
UNII-DRG21OQ517
Yeliva
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Structure
Formula
C23H25ClN2O
Molecular Weight
380.919
Canonical SMILES
Clc1ccc(cc1)C12CC3CC(CC(C3)(C1)C(=O)NCc1ccncc1)C2
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InChI
InChI=1S/C23H25ClN2O/c24-20-3-1-19(2-4-20)22-10-17-9-18(11-22)13-23(12-17,15-22)21(27)26-14-16-5-7-25-8-6-16/h1-8,17-18H,9-15H2,(H,26,27)
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InChIKey
CAOTVXGYTWCKQE-UHFFFAOYSA-N
CAS
915385-81-8
Physicochemical Property
logP
4.8894
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
41.99
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
27

"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: 15604015
SID: 21961023
ChEMBL ID
CHEMBL2158685
DrugBank ID
DB12764
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: PT01765, Sphingosine kinase 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 9800 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 60000 nM
2 Ki = 9800 nM
3 Ki = 10000 nM
Clinical Information about the Compound
Drug 1 ( ABC294640 )
Drug Name ABC294640
Company Apogee Biotechnology
Indication
Advanced solid tumour
Phase 3
Hepatocellular carcinoma
Phase 2
Cholangiocarcinoma
Phase 2
Multiple myeloma
Phase 1/2
Target(s)
Sphingosine kinase 2 (SPHK2)
 Target Info 
Modulator