Details of the Drug

General Information of Drug (ID: DMQ0S4B)

Drug Name
NSC-66209
Synonyms
5407-46-5; Methyl fluorone black; 2,6,7-Trihydroxy-9-methylxanthen-3-one; NSC-66209; 2,6,7-Trihydroxy-9-methyl-xanthen-3-one; NSC 5426; UNII-KQC69H1NAG; KQC69H1NAG; 3H-Xanthen-3-one, 2,6,7-trihydroxy-9-methyl-; MLS000736515; MLS000123248; CHEMBL175266; 2,6,7-trihydroxy-9-methyl-3H-xanthen-3-one; NSC5426; NSC66209; 9-Methyl-2,3,7-trihydroxy-6-fluorone Hemisulfate; ST057760; SMR000123893; BAS 00532150; 9-METHYL-2,3,7-TRIHYDROXY-6-FLUORONE; EINECS 226-468-8; NSC 66209; AC1Q69RP; AC1L2IJ2; cid_72721; SCHEMBL2781454; CTK4J9473
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) 258.23
Logarithm of the Partition Coefficient (xlogp) 1.2
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C14H10O5
IUPAC Name
2,6,7-trihydroxy-9-methylxanthen-3-one
Canonical SMILES
CC1=C2C=C(C(=O)C=C2OC3=CC(=C(C=C13)O)O)O
InChI
InChI=1S/C14H10O5/c1-6-7-2-9(15)11(17)4-13(7)19-14-5-12(18)10(16)3-8(6)14/h2-5,15-17H,1H3
InChIKey
TZVNNUHRZXQCHM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
72721
CAS Number
5407-46-5
TTD ID
D0XU4Y

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Candida Mannose-6-phosphate isomerase (Candi PMI1) TT915ZD MPI_CANAL Inhibitor [1]
Induced myeloid leukemia cell differentiation protein Mcl-1 (MCL1) TTL53M6 MCL1_HUMAN Inhibitor [1]
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
Induced myeloid leukemia cell differentiation protein Mcl-1 (MCL1) DTT MCL1 1.06E-04 1.29 2.97
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 In silico identification and biochemical evaluation of novel inhibitors of NRH:quinone oxidoreductase 2 (NQO2). Bioorg Med Chem Lett. 2010 Dec 15;20(24):7331-6.