2-(4-tert-Butyl-phenyl)-3H-benzo[4,5]thieno[3,2-d]pyrimidin-4-one

ID: ALA3344072

Chembl Id: CHEMBL3344072

PubChem CID: 137169065

Max Phase: Preclinical

Molecular Formula: C20H18N2OS

Molecular Weight: 334.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(-c2nc3c(sc4ccccc43)c(=O)[nH]2)cc1

Standard InChI:  InChI=1S/C20H18N2OS/c1-20(2,3)13-10-8-12(9-11-13)18-21-16-14-6-4-5-7-15(14)24-17(16)19(23)22-18/h4-11H,1-3H3,(H,21,22,23)

Standard InChI Key:  GERFIVKNGYXTHK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3344072

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 334.44

Molecular Weight (Monoisotopic): 334.1140

AlogP: 5.10

#Rotatable Bonds: 1

Polar Surface Area: 45.75

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.75

CX Basic pKa: 0.39

CX LogP: 5.18

CX LogD: 5.04

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.53

Np Likeness Score: -1.41

References

1. Liscio P, Carotti A, Asciutti S, Ferri M, Pires MM, Valloscuro S, Ziff J, Clark NR, Macchiarulo A, Aaronson SA, Pellicciari R, Camaioni E..  (2014)  Scaffold hopping approach on the route to selective tankyrase inhibitors.,  87  [PMID:25299683] [10.1016/j.ejmech.2014.10.007]

Source

Source(1):

• Scientific Literature