2-(4-methoxybenzylthio)-6-methylpyrimidin-4-ol

ID: ALA500351

Chembl Id: CHEMBL500351

PubChem CID: 135438809

Max Phase: Preclinical

Molecular Formula: C13H14N2O2S

Molecular Weight: 262.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CSc2nc(C)cc(O)n2)cc1

Standard InChI:  InChI=1S/C13H14N2O2S/c1-9-7-12(16)15-13(14-9)18-8-10-3-5-11(17-2)6-4-10/h3-7H,8H2,1-2H3,(H,14,15,16)

Standard InChI Key:  XMFWHLZTTUUQHL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA500351

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 262.33

Molecular Weight (Monoisotopic): 262.0776

AlogP: 2.79

#Rotatable Bonds: 4

Polar Surface Area: 55.24

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.25

CX Basic pKa: 1.78

CX LogP: 3.24

CX LogD: 3.24

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.68

Np Likeness Score: -1.69

References

1. Lauer-Fields JL, Minond D, Chase PS, Baillargeon PE, Saldanha SA, Stawikowska R, Hodder P, Fields GB..  (2009)  High throughput screening of potentially selective MMP-13 exosite inhibitors utilizing a triple-helical FRET substrate.,  17  (3): [PMID:18358729] [10.1016/j.bmc.2008.03.004]

2. Nakai R, Salisbury CM, Rosen H, Cravatt BF..  (2009)  Ranking the selectivity of PubChem screening hits by activity-based protein profiling: MMP13 as a case study.,  17  (3): [PMID:18364257] [10.1016/j.bmc.2008.03.018]

3. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays