Details of the Drug

General Information of Drug (ID: DM2IYAP)

Drug Name

3-(2-propyn-1-yl)thymidine

Synonyms

3-(2-propyn-1-yl)thymidine; 3-Propargylthymidine; SCHEMBL1619074; CHEMBL524872

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)

280.28

Logarithm of the Partition Coefficient (xlogp)

-0.9

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C13H16N2O5
IUPAC Name: 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-prop-2-ynylpyrimidine-2,4-dione
Canonical SMILES: CC1=CN(C(=O)N(C1=O)CC#C)[C@H]2C[C@@H]([C@H](O2)CO)O
InChI: InChI=1S/C13H16N2O5/c1-3-4-14-12(18)8(2)6-15(13(14)19)11-5-9(17)10(7-16)20-11/h1,6,9-11,16-17H,4-5,7H2,2H3/t9-,10+,11+/m0/s1
InChIKey: LZHTUGCZNRVCGE-HBNTYKKESA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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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
Thymidine kinase 1 (TK1)	DTT	TK1	1.14E-03	0.26	0.75

Molecular Expression Atlas (MEA)

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References

1	Synthesis, in vitro, and in silico evaluation of organometallic technetium and rhenium thymidine complexes with retained substrate activity toward ... J Med Chem. 2008 Nov 13;51(21):6689-98.