Details of the Drug

General Information of Drug (ID: DM6E50A)

Drug Name
PMID27336223-Compound-5
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 351.4
Logarithm of the Partition Coefficient (xlogp) 5.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C22H25NO3
IUPAC Name
4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid
Canonical SMILES
CC1(CCC(C2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=O)O)(C)C)C
InChI
InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)19(24)23-16-8-5-14(6-9-16)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
InChIKey
SZWKGOZKRMMLAJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2126
ChEBI ID
CHEMBL69367
CAS Number
102121-60-8
TTD ID
D0AW3F
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Retinoic acid receptor alpha (RARA) TTW38KT RARA_HUMAN Agonist [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
1-acyl-sn-glycerol-3-phosphate acyltransferase delta (AGPAT4) OT5CTQKO PLCD_HUMAN Gene/Protein Processing [2]
2'-5'-oligoadenylate synthase 2 (OAS2) OT64CCTM OAS2_HUMAN Gene/Protein Processing [3]
Adherens junction-associated protein 1 (AJAP1) OTAAW121 AJAP1_HUMAN Gene/Protein Processing [2]
Agrin (AGRN) OTWJENAZ AGRIN_HUMAN Gene/Protein Processing [2]
Alpha-(1,3)-fucosyltransferase 7 (FUT7) OTJF6BSN FUT7_HUMAN Gene/Protein Processing [2]
Alpha-1,3-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase C (MGAT4C) OTQ2R629 MGT4C_HUMAN Gene/Protein Processing [2]
Amyloid beta precursor like protein 2 (APLP2) OTTFE53M APLP2_HUMAN Gene/Protein Processing [2]
Antigen-presenting glycoprotein CD1d (CD1D) OT3ROU4J CD1D_HUMAN Gene/Protein Processing [2]
BAG family molecular chaperone regulator 2 (BAG2) OTI6LD27 BAG2_HUMAN Gene/Protein Processing [2]
Bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 2 (PAPSS2) OTDLEXPN PAPS2_HUMAN Gene/Protein Processing [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Retinoic acid receptor alpha (RARA) DTT RARA 4.46E-01 -0.04 -0.13
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Therapeutic use of selective synthetic ligands for retinoic acid receptors: a patent review.Expert Opin Ther Pat. 2016 Aug;26(8):957-71.
2 PPARgamma controls CD1d expression by turning on retinoic acid synthesis in developing human dendritic cells. J Exp Med. 2006 Oct 2;203(10):2351-62.
3 Retinoic acid exerts dual regulatory actions on the expression and nuclear localization of interferon regulatory factor-1. Exp Biol Med (Maywood). 2006 May;231(5):619-31. doi: 10.1177/153537020623100517.