N-(4,4-Dimethylcyclohexyl)pyrido[1',2':1,5]pyrazolo[4,3-d]pyrimidin-4-amine

ID: ALA3787247

Chembl Id: CHEMBL3787247

PubChem CID: 127034286

Max Phase: Preclinical

Molecular Formula: C17H21N5

Molecular Weight: 295.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CCC(Nc2ncnc3c2nn2ccccc32)CC1

Standard InChI:  InChI=1S/C17H21N5/c1-17(2)8-6-12(7-9-17)20-16-15-14(18-11-19-16)13-5-3-4-10-22(13)21-15/h3-5,10-12H,6-9H2,1-2H3,(H,18,19,20)

Standard InChI Key:  FTXDDNJNCMXZRD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3787247

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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: 295.39

Molecular Weight (Monoisotopic): 295.1797

AlogP: 3.66

#Rotatable Bonds: 2

Polar Surface Area: 55.11

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.75

CX LogP: 3.79

CX LogD: 3.79

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.78

Np Likeness Score: -0.83

References

1. Felts AS, Rodriguez AL, Morrison RD, Venable DF, Blobaum AL, Byers FW, Daniels JS, Niswender CM, Jones CK, Conn PJ, Lindsley CW, Emmitte KA..  (2016)  N-Alkylpyrido[1',2':1,5]pyrazolo-[4,3-d]pyrimidin-4-amines: A new series of negative allosteric modulators of mGlu1/5 with CNS exposure in rodents.,  26  (8): [PMID:26988308] [10.1016/j.bmcl.2016.03.026]

Source

Source(1):

• Scientific Literature