7-(4-fluorophenyl)-2-(p-tolyl)pyrazolo[1,5-a]pyrimidine

ID: ALA4800178

Chembl Id: CHEMBL4800178

PubChem CID: 162676700

Max Phase: Preclinical

Molecular Formula: C19H14FN3

Molecular Weight: 303.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2cc3nccc(-c4ccc(F)cc4)n3n2)cc1

Standard InChI:  InChI=1S/C19H14FN3/c1-13-2-4-14(5-3-13)17-12-19-21-11-10-18(23(19)22-17)15-6-8-16(20)9-7-15/h2-12H,1H3

Standard InChI Key:  ADUAWINTQPHBNK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4800178

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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: 303.34

Molecular Weight (Monoisotopic): 303.1172

AlogP: 4.51

#Rotatable Bonds: 2

Polar Surface Area: 30.19

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.35

CX LogP: 4.91

CX LogD: 4.91

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.55

Np Likeness Score: -1.81

References

1. Li G,Wang Y,Li L,Ren Y,Deng X,Liu J,Wang W,Luo M,Liu S,Chen J.  (2020)  Design, synthesis, and bioevaluation of pyrazolo[1,5-a]pyrimidine derivatives as tubulin polymerization inhibitors targeting the colchicine binding site with potent anticancer activities.,  202  [PMID:32650183] [10.1016/j.ejmech.2020.112519]

Source

Source(1):

• Scientific Literature