3-(pyridin-4-yl)-6-(thiophen-3-yl)pyrazolo[1,5-a]pyrimidine

ID: ALA4081227

Chembl Id: CHEMBL4081227

PubChem CID: 137646892

Max Phase: Preclinical

Molecular Formula: C15H10N4S

Molecular Weight: 278.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1cc(-c2cnn3cc(-c4ccsc4)cnc23)ccn1

Standard InChI:  InChI=1S/C15H10N4S/c1-4-16-5-2-11(1)14-8-18-19-9-13(7-17-15(14)19)12-3-6-20-10-12/h1-10H

Standard InChI Key:  GUONLYWBWBAHAB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4081227

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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: 278.34

Molecular Weight (Monoisotopic): 278.0626

AlogP: 3.52

#Rotatable Bonds: 2

Polar Surface Area: 43.08

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.97

CX LogP: 2.51

CX LogD: 2.51

Aromatic Rings: 4

Heavy Atoms: 20

QED Weighted: 0.56

Np Likeness Score: -2.20

References

1. Cherukupalli S, Karpoormath R, Chandrasekaran B, Hampannavar GA, Thapliyal N, Palakollu VN..  (2017)  An insight on synthetic and medicinal aspects of pyrazolo[1,5-a]pyrimidine scaffold.,  126  [PMID:27894044] [10.1016/j.ejmech.2016.11.019]

Source

Source(1):

• Scientific Literature