6-(phenethylthio)-1H-pyrazolo[3,4-d]pyrimidin-4-yl benzofuran-2-carboxylate

ID: ALA4743559

PubChem CID: 162647351

Max Phase: Preclinical

Molecular Formula: C22H16N4O3S

Molecular Weight: 416.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Oc1nc(SCCc2ccccc2)nc2[nH]ncc12)c1cc2ccccc2o1

Standard InChI:  InChI=1S/C22H16N4O3S/c27-21(18-12-15-8-4-5-9-17(15)28-18)29-20-16-13-23-26-19(16)24-22(25-20)30-11-10-14-6-2-1-3-7-14/h1-9,12-13H,10-11H2,(H,23,24,25,26)

Standard InChI Key:  BFIRIBOIPMQWKZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    5.3097  -18.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4743559

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 416.46

Molecular Weight (Monoisotopic): 416.0943

AlogP: 4.65

#Rotatable Bonds: 6

Polar Surface Area: 93.90

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.23

CX Basic pKa: 1.41

CX LogP: 5.29

CX LogD: 5.23

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.24

Np Likeness Score: -1.35

References

1. Baillache, Daniel J., Unciti-Broceta, Asier.  (2020)  Recent developments in anticancer kinase inhibitors based on the pyrazolo[3,4-d]pyrimidine scaffold,  11  (10): [PMID:33479617] [10.1039/d0md00227e]

2. Marak BN, Dowarah J, Khiangte L, Singh VP..  (2020)  A comprehensive insight on the recent development of Cyclic Dependent Kinase inhibitors as anticancer agents.,  203  [PMID:32707525] [10.1016/j.ejmech.2020.112571]

Source

Source(1):

• Scientific Literature