Details of the Drug

General Information of Drug (ID: DMDHLG3)

Drug Name

IDD594

Synonyms

IDD594; CHEMBL395347; {2-[(4-bromo-2-fluorobenzyl)carbamothioyl]-5-fluorophenoxy}acetic acid; [2-(4-BROMO-2-FLUORO-BENZYLTHIOCARBAMOYL)-5-FLUORO-PHENOXY]-ACETIC ACID; AC1N9ZWX; SCHEMBL5467958; BDBM16313; IDD 594; IDD-594; ZINC13137482; AKOS032949406; DB08084; 2-[2-[(4-bromo-2-fluorophenyl)methylcarbamothioyl]-5-fluorophenoxy]acetic acid; 2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamothioyl}-5-fluorophenoxy)acetic acid; 2-{[(4-bromo-2-fluorophenyl)methyl]carbamothioyl}-5-fluorophenoxyacetic 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)

416.2

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C16H12BrF2NO3S
IUPAC Name: 2-[2-[(4-bromo-2-fluorophenyl)methylcarbamothioyl]-5-fluorophenoxy]acetic acid
Canonical SMILES: C1=CC(=C(C=C1F)OCC(=O)O)C(=S)NCC2=C(C=C(C=C2)Br)F
InChI: InChI=1S/C16H12BrF2NO3S/c17-10-2-1-9(13(19)5-10)7-20-16(24)12-4-3-11(18)6-14(12)23-8-15(21)22/h1-6H,7-8H2,(H,20,24)(H,21,22)
InChIKey: JCZUIWYXULSXSW-UHFFFAOYSA-N