Details of the Drug

General Information of Drug (ID: DMT3MBD)

Drug Name
CAY10583
Synonyms compound A [PMID:15866883]; CAY 10583; CAY-10583
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 387.5
Logarithm of the Partition Coefficient (xlogp) 5.3
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C25H25NO3
IUPAC Name
2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid
Canonical SMILES
CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C25H25NO3/c1-2-3-13-24(27)26(21-9-5-4-6-10-21)18-19-14-16-20(17-15-19)22-11-7-8-12-23(22)25(28)29/h4-12,14-17H,2-3,13,18H2,1H3,(H,28,29)
InChIKey
IUJTVDNJFPZYBL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
51529932
CAS Number
862891-27-8
TTD ID
D0S0DT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Leukotriene B4 receptor 2 (LTB4R2) TTVJX54 LT4R2_HUMAN Agonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Leukotriene B4 receptor 2 (LTB4R2) DTT LTB4R2 1.26E-01 0.04 0.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Characterization of a mouse second leukotriene B4 receptor, mBLT2: BLT2-dependent ERK activation and cell migration of primary mouse keratinocytes. J Biol Chem. 2005 Jul 1;280(26):24816-23.