(3-((4-amino-2-methylpyrimidin-5-yl)methyl)phenyl)methanol

ID: ALA4289524

Chembl Id: CHEMBL4289524

PubChem CID: 77620524

Max Phase: Preclinical

Molecular Formula: C13H15N3O

Molecular Weight: 229.28

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ncc(Cc2cccc(CO)c2)c(N)n1

Standard InChI:  InChI=1S/C13H15N3O/c1-9-15-7-12(13(14)16-9)6-10-3-2-4-11(5-10)8-17/h2-5,7,17H,6,8H2,1H3,(H2,14,15,16)

Standard InChI Key:  WCYNVVXZGIHJNV-UHFFFAOYSA-N

Associated Targets(non-human)

thiT Thiamine transporter ThiT (24 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 229.28Molecular Weight (Monoisotopic): 229.1215AlogP: 1.45#Rotatable Bonds: 3
Polar Surface Area: 72.03Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 6.19CX LogP: 1.72CX LogD: 1.69
Aromatic Rings: 2Heavy Atoms: 17QED Weighted: 0.84Np Likeness Score: -0.01

References

1. Swier LJYM, Monjas L, Reeßing F, Oudshoorn RC, Aisyah, Primke T, Bakker MM, van Olst E, Ritschel T, Faustino I, Marrink SJ, Hirsch AKH, Slotboom DJ..  (2017)  Insight into the complete substrate-binding pocket of ThiT by chemical and genetic mutations.,  (5): [PMID:30108823] [10.1039/C7MD00079K]

Source