2-(6-(Cyclopentylamino)-9H-purin-2-yl)isoindolin-1-one

ID: ALA5170735

Chembl Id: CHEMBL5170735

PubChem CID: 168270019

Max Phase: Preclinical

Molecular Formula: C18H18N6O

Molecular Weight: 334.38

Names and Identifiers

Canonical SMILES:  O=C1c2ccccc2CN1c1nc(NC2CCCC2)c2nc[nH]c2n1

Standard InChI:  InChI=1S/C18H18N6O/c25-17-13-8-4-1-5-11(13)9-24(17)18-22-15-14(19-10-20-15)16(23-18)21-12-6-2-3-7-12/h1,4-5,8,10,12H,2-3,6-7,9H2,(H2,19,20,21,22,23)

Standard InChI Key:  JCWPHARCFGQGOR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5170735

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 334.38

Molecular Weight (Monoisotopic): 334.1542

AlogP: 2.87

#Rotatable Bonds: 3

Polar Surface Area: 86.80

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.62

CX Basic pKa: 2.69

CX LogP: 2.51

CX LogD: 2.51

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.77

Np Likeness Score: -0.72

References

1. Bijian K, Wernic D, Nivedha AK, Su J, Lim FPL, Miron CE, Amzil H, Moitessier N, Alaoui-Jamali MA..  (2022)  Novel Aurora A and Protein Kinase C (α, β1, β2, and θ) Multitarget Inhibitors: Impact of Selenium Atoms on the Potency and Selectivity.,  65  (4.0): [PMID:35167283] [10.1021/acs.jmedchem.1c01031]

Source

Source(1):

• Scientific Literature