Details of the Drug

General Information of Drug (ID: DM84YCI)

Drug Name

12-(3-Adamantan-1-yl-ureido)-dodeca noic acid

Synonyms

AUDA; 479413-70-2; CHEMBL215387; Urea-based compound, 18; 12-[(adamantan-1-ylcarbamoyl)amino]dodecanoic acid; MLS002415562; SCHEMBL120588; CTK8F0781; BDBM25737; DTXSID20435153; HMS3650M09; HMS2204E15; HMS3332K06; AUDA, > ZINC27645646; MFCD12912267; 1631AH; SMR001339077; ACM479413702; RT-011342; 12-(3-adamantan-1-yl-ureido)-dodecanoic acid; SR-01000860315; SR-01000860315-2; 12-[[(tricyclo[3.3.1.13,7]dec-1-ylamino)carbonyl]amino]-dodecanoic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

392.6

Logarithm of the Partition Coefficient (xlogp)

5.9

Rotatable Bond Count (rotbonds)

13

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C23H40N2O3
IUPAC Name: 12-(1-adamantylcarbamoylamino)dodecanoic acid
Canonical SMILES: C1C2CC3CC1CC(C2)(C3)NC(=O)NCCCCCCCCCCCC(=O)O
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)
InChIKey: XLGSEOAVLVTJDH-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10069117
CAS Number: 479413-70-2
TTD ID: D0S0SH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Soluble epoxide hydrolase (EPHX2)	TT7WVHI	HYES_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Soluble epoxide hydrolase (EPHX2)	DTT	EPHX2	8.78E-01	-0.1	-0.27
Soluble epoxide hydrolase (EPHX2)	DTT	EPHX2	4.40E-02	-0.18	-0.42

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Discovery of a highly potent, selective, and bioavailable soluble epoxide hydrolase inhibitor with excellent ex vivo target engagement. J Med Chem. 2009 Aug 27;52(16):5009-12.