ID: ALA5286150

Max Phase: Preclinical

Molecular Formula: C15H15F3N4O

Molecular Weight: 324.31

Representations

Canonical SMILES:  Cc1ccc(C2CC(C(F)(F)F)n3nc(C(N)=O)cc3N2)cc1

Standard InChI:  InChI=1S/C15H15F3N4O/c1-8-2-4-9(5-3-8)10-6-12(15(16,17)18)22-13(20-10)7-11(21-22)14(19)23/h2-5,7,10,12,20H,6H2,1H3,(H2,19,23)

Standard InChI Key:  CUOXDRIVQZAHTF-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 324.31

Molecular Weight (Monoisotopic): 324.1198

AlogP: 2.95

#Rotatable Bonds: 2

Polar Surface Area: 72.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.68

CX Basic pKa: 1.23

CX LogP: 2.40

CX LogD: 2.40

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.89

Np Likeness Score: -1.39

References

1. Hammouda MM, Gaffer HE, Elattar KM..  (2022)  Insights into the medicinal chemistry of heterocycles integrated with a pyrazolo[1,5-a]pyrimidine scaffold.,  13  (10.0): [PMID:36325400] [10.1039/d2md00192f]

Source

Source(1):

• Scientific Literature