5-(benzo[d][1,3]dioxol-5-yl)-2-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

ID: ALA4739999

Chembl Id: CHEMBL4739999

PubChem CID: 2823349

Max Phase: Preclinical

Molecular Formula: C18H10F3N3O3

Molecular Weight: 373.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1cc(-c2ccc3c(c2)OCO3)nc2cc(-c3ccco3)nn12

Standard InChI:  InChI=1S/C18H10F3N3O3/c19-18(20,21)16-7-11(10-3-4-14-15(6-10)27-9-26-14)22-17-8-12(23-24(16)17)13-2-1-5-25-13/h1-8H,9H2

Standard InChI Key:  VOXOOYPLYRRLFE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4739999

   5-(1,3-Benzodioxol-5-yl)-2-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

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: 373.29

Molecular Weight (Monoisotopic): 373.0674

AlogP: 4.40

#Rotatable Bonds: 2

Polar Surface Area: 61.79

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.20

CX LogD: 4.20

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.52

Np Likeness Score: -1.74

References

1. Hauck S,Hiesinger K,Khageh Hosseini S,Achenbach J,Biondi RM,Proschak E,Zörnig M,Odadzic D.  (2016)  Pyrazolo[1,5a]pyrimidines as a new class of FUSE binding protein 1 (FUBP1) inhibitors.,  24  (22.0): [PMID:27729195] [10.1016/j.bmc.2016.09.015]

Source

Source(1):

• Scientific Literature