Details of the Drug

General Information of Drug (ID: DMDVZQ8)

Drug Name

UPF-648

Synonyms

213400-34-1; (1s,2s)-2-(3,4-Dichlorobenzoyl)cyclopropanecarboxylic Acid; UPF 648; CHEMBL3407929; (1S,2S)-2-(3,4-DICHLOROBENZOYL)CYCLOPROPANE-1-CARBOXYLIC ACID; DBCC; SCHEMBL5310798; BDBM50072083; ZINC33994919; AKOS027470152; CS-3567; HY-15600; Q27452085; (1s,2s)-2-(3,4-dichlorobenzoyl)-cyclopropane-1-carboxylic acid; (1S,2S)-2-[(3,4-dichlorophenyl)carbonyl]cyclopropane-1-carboxylic acid; 1HR

Indication

Disease Entry	ICD 11	Status	REF
Neurodegenerative disorder	8A20-8A23	Preclinical	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

259.079

Logarithm of the Partition Coefficient (xlogp)

2.5

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C11H8Cl2O3
IUPAC Name: (1S,2S)-2-(3,4-dichlorobenzoyl)cyclopropane-1-carboxylic acid
Canonical SMILES: C1[C@@H]([C@H]1C(=O)O)C(=O)C2=CC(=C(C=C2)Cl)Cl
InChI: InChI=1S/C11H8Cl2O3/c12-8-2-1-5(3-9(8)13)10(14)6-4-7(6)11(15)16/h1-3,6-7H,4H2,(H,15,16)/t6-,7-/m0/s1
InChIKey: ZBRKMOHDGFGXLN-BQBZGAKWSA-N

Cross-matching ID

PubChem CID: 9859947
TTD ID: DP3J2W

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Kynurenine 3-hydroxylase (KMO)	TTIY56R	KMO_HUMAN	Inhibitor	[2]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Tryptophan metabolism as a common therapeutic target in cancer, neurodegeneration and beyond. Nat Rev Drug Discov. 2019 May;18(5):379-401.
2	Structural basis of kynurenine 3-monooxygenase inhibition. Nature. 2013 Apr 18;496(7445):382-5.