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

ID: ALA4278850

Chembl Id: CHEMBL4278850

PubChem CID: 11160875

Max Phase: Preclinical

Molecular Formula: C14H17N3O

Molecular Weight: 243.31

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

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

Standard InChI:  InChI=1S/C14H17N3O/c1-10-16-9-13(14(15)17-10)8-12-4-2-3-11(7-12)5-6-18/h2-4,7,9,18H,5-6,8H2,1H3,(H2,15,16,17)

Standard InChI Key:  CLAXVJRRXGSGJP-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: 243.31Molecular Weight (Monoisotopic): 243.1372AlogP: 1.49#Rotatable Bonds: 4
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: 1.99CX LogD: 1.97
Aromatic Rings: 2Heavy Atoms: 18QED Weighted: 0.85Np Likeness Score: 0.02

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