7-(Cyclohexylmethoxy)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine

ID: ALA4066675

Chembl Id: CHEMBL4066675

PubChem CID: 137633772

Max Phase: Preclinical

Molecular Formula: C11H16N6O

Molecular Weight: 248.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nc(OCC2CCCCC2)c2nn[nH]c2n1

Standard InChI:  InChI=1S/C11H16N6O/c12-11-13-9-8(15-17-16-9)10(14-11)18-6-7-4-2-1-3-5-7/h7H,1-6H2,(H3,12,13,14,15,16,17)

Standard InChI Key:  ODYLMFJZSGSIJT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4066675

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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: 248.29

Molecular Weight (Monoisotopic): 248.1386

AlogP: 1.29

#Rotatable Bonds: 3

Polar Surface Area: 102.60

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.92

CX Basic pKa: 1.19

CX LogP: 2.15

CX LogD: 0.89

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.85

Np Likeness Score: -0.92

References

1. Coxon CR, Anscombe E, Harnor SJ, Martin MP, Carbain B, Golding BT, Hardcastle IR, Harlow LK, Korolchuk S, Matheson CJ, Newell DR, Noble ME, Sivaprakasam M, Tudhope SJ, Turner DM, Wang LZ, Wedge SR, Wong C, Griffin RJ, Endicott JA, Cano C..  (2017)  Cyclin-Dependent Kinase (CDK) Inhibitors: Structure-Activity Relationships and Insights into the CDK-2 Selectivity of 6-Substituted 2-Arylaminopurines.,  60  (5): [PMID:28005359] [10.1021/acs.jmedchem.6b01254]

Source

Source(1):

• Scientific Literature