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
CHEBI:64210
CAS Number
102121-60-8
TTD ID
D0AW3F

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]
Adenosine deaminase (ADA) OTOX2872 ADA_HUMAN Gene/Protein Processing [2]
Adherens junction-associated protein 1 (AJAP1) OTAAW121 AJAP1_HUMAN Gene/Protein Processing [2]
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (CD38) OTG0TTX7 CD38_HUMAN Gene/Protein Processing [4]
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]
Androgen receptor (AR) OTUBKAZZ ANDR_HUMAN Gene/Protein Processing [5]
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.
4 Retinoic acid-induced CD38 expression in HL-60 myeloblastic leukemia cells regulates cell differentiation or viability depending on expression levels. J Cell Biochem. 2006 Apr 15;97(6):1328-38. doi: 10.1002/jcb.20745.
5 Quantitative high-throughput profiling of environmental chemicals and drugs that modulate farnesoid X receptor. Sci Rep. 2014 Sep 26;4:6437. doi: 10.1038/srep06437.