7-(4-fluorophenyl)-2-(1-methyl-1H-indol-5-yl)pyrazolo[1,5-a]pyrimidine

ID: ALA4795378

Chembl Id: CHEMBL4795378

PubChem CID: 162674217

Max Phase: Preclinical

Molecular Formula: C21H15FN4

Molecular Weight: 342.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1ccc2cc(-c3cc4nccc(-c5ccc(F)cc5)n4n3)ccc21

Standard InChI:  InChI=1S/C21H15FN4/c1-25-11-9-16-12-15(4-7-19(16)25)18-13-21-23-10-8-20(26(21)24-18)14-2-5-17(22)6-3-14/h2-13H,1H3

Standard InChI Key:  XMNYVZIORUYBIK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4795378

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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: 342.38

Molecular Weight (Monoisotopic): 342.1281

AlogP: 4.69

#Rotatable Bonds: 2

Polar Surface Area: 35.12

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.29

CX LogP: 4.72

CX LogD: 4.72

Aromatic Rings: 5

Heavy Atoms: 26

QED Weighted: 0.47

Np Likeness Score: -1.68

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