Details of the Drug

General Information of Drug (ID: DMHXAMR)

Drug Name

1-[4-hydroxy-3-(tritylaminomethyl)butyl]uracil

Synonyms

CHEMBL378101; 1-[4-hydroxy-3-(tritylaminomethyl)butyl]uracil; SCHEMBL913211

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)

455.5

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C28H29N3O3
IUPAC Name: 1-[3-(hydroxymethyl)-4-(tritylamino)butyl]pyrimidine-2,4-dione
Canonical SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)NCC(CCN4C=CC(=O)NC4=O)CO
InChI: InChI=1S/C28H29N3O3/c32-21-22(16-18-31-19-17-26(33)30-27(31)34)20-29-28(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,17,19,22,29,32H,16,18,20-21H2,(H,30,33,34)
InChIKey: AROLDFLIRWDCKX-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial Deoxyuridine triphosphate nucleotidohydrolase (Bact dut)	TTY8KJS	DUT_ECOLI	Inhibitor	[1]

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

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Acyclic nucleoside analogues as inhibitors of Plasmodium falciparum dUTPase. J Med Chem. 2006 Jul 13;49(14):4183-95.