2-Methyl-5-((4-methyl-5-(((pyridin-2-ylmethyl)amino)methyl)-thiophen-3-yl)methyl)pyrimidin-4-amine

ID: ALA4287450

Chembl Id: CHEMBL4287450

PubChem CID: 145992480

Max Phase: Preclinical

Molecular Formula: C18H21N5S

Molecular Weight: 339.47

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ncc(Cc2csc(CNCc3ccccn3)c2C)c(N)n1

Standard InChI:  InChI=1S/C18H21N5S/c1-12-15(7-14-8-22-13(2)23-18(14)19)11-24-17(12)10-20-9-16-5-3-4-6-21-16/h3-6,8,11,20H,7,9-10H2,1-2H3,(H2,19,22,23)

Standard InChI Key:  OPWCPSAJGMVJSB-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4287450

    ---

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: 339.47Molecular Weight (Monoisotopic): 339.1518AlogP: 3.01#Rotatable Bonds: 6
Polar Surface Area: 76.72Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 7.90CX LogP: 3.06CX LogD: 2.28
Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.72Np Likeness Score: -1.36

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