5-((5-((((Adamantan-1-yl)methyl)amino)methyl)-4-methylthiophen-3-yl)methyl)-2-methylpyrimidin-4-amine

ID: ALA4292522

Chembl Id: CHEMBL4292522

PubChem CID: 145989405

Max Phase: Preclinical

Molecular Formula: C23H32N4S

Molecular Weight: 396.60

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ncc(Cc2csc(CNCC34CC5CC(CC(C5)C3)C4)c2C)c(N)n1

Standard InChI:  InChI=1S/C23H32N4S/c1-14-20(6-19-10-26-15(2)27-22(19)24)12-28-21(14)11-25-13-23-7-16-3-17(8-23)5-18(4-16)9-23/h10,12,16-18,25H,3-9,11,13H2,1-2H3,(H2,24,26,27)

Standard InChI Key:  GNTZYJSCTRUFLJ-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4292522

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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: 396.60Molecular Weight (Monoisotopic): 396.2348AlogP: 4.63#Rotatable Bonds: 6
Polar Surface Area: 63.83Molecular Species: BASEHBA: 5HBD: 2
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 9.93CX LogP: 4.84CX LogD: 2.35
Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.75Np Likeness Score: -0.55

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