2-(6((5-(Diethylamino)pentan-2-yl)amino)-9H-purin-2-yl)-benzo[d][1,2]selenazol-3(2H)-one

ID: ALA5185816

Chembl Id: CHEMBL5185816

PubChem CID: 168284264

Max Phase: Preclinical

Molecular Formula: C21H27N7OSe

Molecular Weight: 472.46

Names and Identifiers

Canonical SMILES:  CCN(CC)CCCC(C)Nc1nc(-n2[se]c3ccccc3c2=O)nc2[nH]cnc12

Standard InChI:  InChI=1S/C21H27N7OSe/c1-4-27(5-2)12-8-9-14(3)24-19-17-18(23-13-22-17)25-21(26-19)28-20(29)15-10-6-7-11-16(15)30-28/h6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3,(H2,22,23,24,25,26)

Standard InChI Key:  KLRWSSSCKDFGHG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5185816

   ---

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: 472.46

Molecular Weight (Monoisotopic): 473.1442

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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