6-chloro-N-((2,4-dimethylthiazol-5-yl)methyl)-5-methyl-2-(4-(pyridin-2-yl)but-3-ynyl)pyrimidin-4-amine

ID: ALA3747006

Chembl Id: CHEMBL3747006

PubChem CID: 127041864

Max Phase: Preclinical

Molecular Formula: C20H20ClN5S

Molecular Weight: 397.94

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H20ClN5S/c1-13-19(21)25-18(10-5-4-8-16-9-6-7-11-22-16)26-20(13)23-12-17-14(2)24-15(3)27-17/h6-7,9,11H,5,10,12H2,1-3H3,(H,23,25,26)

Standard InChI Key:  DGFINCOKRZPERW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3747006

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 397.94

Molecular Weight (Monoisotopic): 397.1128

AlogP: 4.50

#Rotatable Bonds: 5

Polar Surface Area: 63.59

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.91

CX LogP: 4.76

CX LogD: 4.76

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.51

Np Likeness Score: -1.51

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

Source(1):

• Scientific Literature