2-(6-((5-(Diethylamino)pentan-2-yl)amino)-9H-purin-2-yl)-isoindolin-1-one

ID: ALA5188904

Chembl Id: CHEMBL5188904

PubChem CID: 168282788

Max Phase: Preclinical

Molecular Formula: C22H29N7O

Molecular Weight: 407.52

Names and Identifiers

Canonical SMILES:  CCN(CC)CCCC(C)Nc1nc(N2Cc3ccccc3C2=O)nc2[nH]cnc12

Standard InChI:  InChI=1S/C22H29N7O/c1-4-28(5-2)12-8-9-15(3)25-20-18-19(24-14-23-18)26-22(27-20)29-13-16-10-6-7-11-17(16)21(29)30/h6-7,10-11,14-15H,4-5,8-9,12-13H2,1-3H3,(H2,23,24,25,26,27)

Standard InChI Key:  IUKWRUWLBPTRMV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5188904

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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: 407.52

Molecular Weight (Monoisotopic): 407.2434

AlogP: 3.44

#Rotatable Bonds: 9

Polar Surface Area: 90.04

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.54

CX Basic pKa: 10.40

CX LogP: 1.95

CX LogD: 0.06

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.56

Np Likeness Score: -0.87

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