General Information of the Compound
Compound ID
CP0055616
Compound Name
12-[(adamantan-1-ylcarbamoyl)amino]dodecanoic acid
    Show/Hide
Synonyms
12-(3-Adamantan-1-yl-ureido)-dodeca noic acid
12-(3-adamantan-1-yl-ureido)-dodecanoic acid
12-[(adamantan-1-ylcarbamoyl)amino]dodecanoic acid
12-[[(tricyclo[3.3.1.13,7]dec-1-ylamino)carbonyl]amino]-dodecanoic acid
1631AH
479413-70-2
ACM479413702
AUDA
AUDA, &gt
BDBM25737
CHEMBL215387
CTK8F0781
DTXSID20435153
HMS2204E15
HMS3332K06
HMS3650M09
MFCD12912267
MLS002415562
RT-011342
SCHEMBL120588
SMR001339077
SR-01000860315
SR-01000860315-2
Urea-based compound, 18
ZINC27645646
    Show/Hide
Structure
Formula
C23H40N2O3
Molecular Weight
392.584
Canonical SMILES
OC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
    Show/Hide
InChI
InChI=1S/C23H40N2O3/c26-21(27)10-8-6-4-2-1-3-5-7-9-11-24-22(28)25-23-15-18-12-19(16-23)14-20(13-18)17-23/h18-20H,1-17H2,(H,26,27)(H2,24,25,28)
    Show/Hide
InChIKey
XLGSEOAVLVTJDH-UHFFFAOYSA-N
Physicochemical Property
logP
5.24
Rotatable Bonds
13
Heavy Atom Count
28
Polar Areas
78.43
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
2
Complexity
28

"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
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 10069117
SID: 15054401
ChEMBL ID
CHEMBL215387
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: PT06109, Geminin
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480
 Cell Line Info 
Homo sapiens (Human)  1
1
Potency ~ 6513.1 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 12-(3-Adamantan-1-yl-ureido)-dodeca noic acid )
Drug Name 12-(3-Adamantan-1-yl-ureido)-dodeca noic acid
Target(s)
Soluble epoxide hydrolase (EPHX2)
 Target Info 
Inhibitor