Details of the Drug

General Information of Drug (ID: DM6ID8P)

Drug Name

NSC-106084

Synonyms

NSC-106084; CHEMBL597113; NSC106084; AC1L6H8Q; CTK7J5419; ZINC1868549; BDBM50308983; {4-[5-bromo-2-(carboxymethoxy)benzoyl]phenoxy}acetic acid; 2-(4-bromo-2-(4-(carboxymethoxy)benzoyl)phenoxy)acetic acid; 2-[4-[5-bromo-2-(carboxymethyloxy)benzoyl]phenoxy]acetic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

409.2

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C17H13BrO7
IUPAC Name: 2-[4-[5-bromo-2-(carboxymethoxy)benzoyl]phenoxy]acetic acid
Canonical SMILES: C1=CC(=CC=C1C(=O)C2=C(C=CC(=C2)Br)OCC(=O)O)OCC(=O)O
InChI: InChI=1S/C17H13BrO7/c18-11-3-6-14(25-9-16(21)22)13(7-11)17(23)10-1-4-12(5-2-10)24-8-15(19)20/h1-7H,8-9H2,(H,19,20)(H,21,22)
InChIKey: PTQLZKRWKHXUJU-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 266989
TTD ID: D0A2ZH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
DNA [cytosine-5]-methyltransferase (DNMT)	TTHVCUP	NOUNIPROTAC	Inhibitor	[1]
DNA [cytosine-5]-methyltransferase 3B (DNMT3B)	TT6VZ78	DNM3B_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Novel and selective DNA methyltransferase inhibitors: Docking-based virtual screening and experimental evaluation. Bioorg Med Chem. 2010 Jan 15;18(2):822-9.