ID: ALA5078972

Max Phase: Preclinical

Molecular Formula: C15H10F3N3S

Molecular Weight: 321.33

Molecule Type: Unknown

Representations

Canonical SMILES:  FC(F)(F)c1ccc(-c2nnc(Nc3ccccc3)s2)cc1

Standard InChI:  InChI=1S/C15H10F3N3S/c16-15(17,18)11-8-6-10(7-9-11)13-20-21-14(22-13)19-12-4-2-1-3-5-12/h1-9H,(H,19,21)

Standard InChI Key:  VPXGRSFZEBMZJH-UHFFFAOYSA-N

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

Properties

Molecular Weight: 321.33

Molecular Weight (Monoisotopic): 321.0548

AlogP: 4.97

#Rotatable Bonds: 3

Polar Surface Area: 37.81

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.74

CX Basic pKa: 0.20

CX LogP: 4.78

CX LogD: 4.77

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.74

Np Likeness Score: -2.00

References

1. Tantawy AH, El-Behairy MF, Abd-Allah WH, Jiang H, Wang MQ, Marzouk AA..  (2021)  Design, Synthesis, Biological Evaluation, and Computational Studies of Novel Fluorinated Candidates as PI3K Inhibitors: Targeting Fluorophilic Binding Sites.,  64  (23.0): [PMID:34791873] [10.1021/acs.jmedchem.1c01674]

Source

Source(1):

• Scientific Literature