Details of the Drug

General Information of Drug (ID: DM8G6O4)

Drug Name
AHPN
Synonyms Ro 47-2077; 6-[3-(1-adamantyl)-4-hydroxyphenyl]-2-naphthalene carboxylic acid; CD437; CD 437
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) 398.5
Logarithm of the Partition Coefficient (xlogp) 7.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C27H26O3
IUPAC Name
6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalene-2-carboxylic acid
Canonical SMILES
C1C2CC3CC1CC(C2)(C3)C4=C(C=CC(=C4)C5=CC6=C(C=C5)C=C(C=C6)C(=O)O)O
InChI
InChI=1S/C27H26O3/c28-25-6-5-22(20-1-2-21-11-23(26(29)30)4-3-19(21)10-20)12-24(25)27-13-16-7-17(14-27)9-18(8-16)15-27/h1-6,10-12,16-18,28H,7-9,13-15H2,(H,29,30)
InChIKey
LDGIHZJOIQSHPB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
135411
ChEBI ID
CHEBI:88334
CAS Number
125316-60-1
TTD ID
D0A6NQ
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD 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 gamma (RARG) TT1Q3IE RARG_HUMAN Agonist [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
14-3-3 protein zeta/delta OT2TKG9P 1433Z_HUMAN Gene/Protein Processing [3]
26S proteasome complex subunit SEM1 (SEM1) OTASLBM1 SEM1_HUMAN Gene/Protein Processing [3]
26S proteasome non-ATPase regulatory subunit 3 (PSMD3) OT585WY8 PSMD3_HUMAN Gene/Protein Processing [3]
5'-3' exoribonuclease 2 OT7PNO08 XRN2_HUMAN Gene/Protein Processing [3]
Actin-related protein 2/3 complex subunit 2 (ARPC2) OTSOKOMY ARPC2_HUMAN Gene/Protein Processing [3]
Actin-related protein 2/3 complex subunit 3 (ARPC3) OTKWVF8P ARPC3_HUMAN Gene/Protein Processing [3]
Activated RNA polymerase II transcriptional coactivator p15 (SUB1) OTK71JYU TCP4_HUMAN Gene/Protein Processing [3]
Adenomatous polyposis coli protein 2 (APC2) OTRH91CX APCL_HUMAN Gene/Protein Processing [3]
Adenylate kinase 2, mitochondrial (AK2) OTZG3X2H KAD2_HUMAN Gene/Protein Processing [3]
ADP-ribosylation factor 1 (ARF1) OT5C4C3L ARF1_HUMAN Gene/Protein Processing [3]
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
Retinoic acid receptor gamma (RARG) DTT RARG 5.43E-04 -0.14 -0.37
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 3431).
2 Synthesis, structure-affinity relationships, and biological activities of ligands binding to retinoic acid receptor subtypes. J Med Chem. 1995 Dec 22;38(26):4993-5006.
3 ST1926, a novel and orally active retinoid-related molecule inducing apoptosis in myeloid leukemia cells: modulation of intracellular calcium homeostasis. Blood. 2004 Jan 1;103(1):194-207.