Details of the Drug

General Information of Drug (ID: DM8JFNU)

Drug Name
2,6-DICARBOXYNAPHTHALENE
Synonyms
2,6-Naphthalenedicarboxylic acid; naphthalene-2,6-dicarboxylic acid; 1141-38-4; 2,6-NAPHTHALIC ACID; 2,6-DICARBOXYNAPHTHALENE; UNII-K3C4DYZ29O; 2,6-naphthalene dicarboxylic acid; EINECS 214-527-0; NSC 96410; K3C4DYZ29O; CHEBI:44460; RXOHFPCZGPKIRD-UHFFFAOYSA-N; MFCD00004105; FR-1318; W-108606; DSSTox_CID_9211; ACMC-2099kj; AC1Q73RL; NCIOpen2_007124; DSSTox_RID_78711; DSSTox_GSID_29211; SCHEMBL18758; AC1L23O7; 2,6-Naphthalenedicarboxylicacid; 2,6-Naphthalendicarboxylic acid; Jsp001070; CHEMBL1205452; DTXSID5029211; CTK0H6341
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 216.19
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C12H8O4
IUPAC Name
naphthalene-2,6-dicarboxylic acid
Canonical SMILES
C1=CC2=C(C=CC(=C2)C(=O)O)C=C1C(=O)O
InChI
InChI=1S/C12H8O4/c13-11(14)9-3-1-7-5-10(12(15)16)4-2-8(7)6-9/h1-6H,(H,13,14)(H,15,16)
InChIKey
RXOHFPCZGPKIRD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
14357
ChEBI ID
CHEBI:44460
CAS Number
1141-38-4
DrugBank ID
DB08262
TTD ID
D06KMP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Hemoglobin (HB) TTQO71U HBA_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.