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

ID: ALA4082186

Chembl Id: CHEMBL4082186

PubChem CID: 137645774

Max Phase: Preclinical

Molecular Formula: C17H13N3OS

Molecular Weight: 307.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cnn3cc(-c4ccsc4)cnc23)cc1

Standard InChI:  InChI=1S/C17H13N3OS/c1-21-15-4-2-12(3-5-15)16-9-19-20-10-14(8-18-17(16)20)13-6-7-22-11-13/h2-11H,1H3

Standard InChI Key:  LNYOFLOPBUAZGE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4082186

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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: 307.38

Molecular Weight (Monoisotopic): 307.0779

AlogP: 4.13

#Rotatable Bonds: 3

Polar Surface Area: 39.42

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.99

CX LogP: 3.57

CX LogD: 3.57

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.57

Np Likeness Score: -1.90

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