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6-chloro-N2-(2,2-dimethyl-3-(pyridin-2-yl)propyl)-N4-((2,4-dimethylthiazol-5-yl)methyl)-5-methylpyrimidine-2,4-diamine

ID: ALA3747741

Chembl Id: CHEMBL3747741

PubChem CID: 127042167

Max Phase: Preclinical

Molecular Formula: C21H27ClN6S

Molecular Weight: 431.01

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1nc(C)c(CNc2nc(NCC(C)(C)Cc3ccccn3)nc(Cl)c2C)s1

Standard InChI:  InChI=1S/C21H27ClN6S/c1-13-18(22)27-20(25-12-21(4,5)10-16-8-6-7-9-23-16)28-19(13)24-11-17-14(2)26-15(3)29-17/h6-9H,10-12H2,1-5H3,(H2,24,25,27,28)

Standard InChI Key:  FKAJGECGZRZOTP-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3747741

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Associated Targets(Human)

PDE10A Tclin Phosphodiesterase 10A (5542 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

Calculated Properties

Molecular Weight: 431.01Molecular Weight (Monoisotopic): 430.1706AlogP: 5.20#Rotatable Bonds: 8
Polar Surface Area: 75.62Molecular Species: NEUTRALHBA: 7HBD: 2
#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 5.57CX LogP: 4.23CX LogD: 4.23
Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.48Np Likeness Score: -1.53

References

1. Raheem IT, Schreier JD, Fuerst J, Gantert L, Hostetler ED, Huszar S, Joshi A, Kandebo M, Kim SH, Li J, Ma B, McGaughey G, Sharma S, Shipe WD, Uslaner J, Vandeveer GH, Yan Y, Renger JJ, Smith SM, Coleman PJ, Cox CD..  (2016)  Discovery of pyrazolopyrimidine phosphodiesterase 10A inhibitors for the treatment of schizophrenia.,  26  (1): [PMID:26602277] [10.1016/j.bmcl.2015.11.013]

Source