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
ChEBI ID
CHEMBL175266
CAS Number
5407-46-5
TTD ID
D0XU4Y
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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]
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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.