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
CHEMBL44460
CAS Number
1141-38-4
UNII
K3C4DYZ29O
DrugBank ID
DB08262
TTD ID
D06KMP
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
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.