2-(6-((Tetrahydrothiophen-3-yl)amino)-9H-purin-2-yl)benzo[d]-isothiazol-3(2H)-one

ID: ALA5203363

Chembl Id: CHEMBL5203363

PubChem CID: 132051415

Max Phase: Preclinical

Molecular Formula: C16H14N6OS2

Molecular Weight: 370.46

Names and Identifiers

Canonical SMILES:  O=c1c2ccccc2sn1-c1nc(NC2CCSC2)c2nc[nH]c2n1

Standard InChI:  InChI=1S/C16H14N6OS2/c23-15-10-3-1-2-4-11(10)25-22(15)16-20-13-12(17-8-18-13)14(21-16)19-9-5-6-24-7-9/h1-4,8-9H,5-7H2,(H2,17,18,19,20,21)

Standard InChI Key:  FFFJLLQMEFTHRP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5203363

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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: 370.46

Molecular Weight (Monoisotopic): 370.0671

AlogP: 2.64

#Rotatable Bonds: 3

Polar Surface Area: 88.49

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.59

CX Basic pKa: 1.97

CX LogP: 2.35

CX LogD: 2.35

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.58

Np Likeness Score: -1.15

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