ID: ALA4647361

Max Phase: Preclinical

Molecular Formula: C16H13FN2

Molecular Weight: 252.29

Molecule Type: Unknown

Representations

Canonical SMILES:  Fc1ccc(-c2cncn2Cc2ccccc2)cc1

Standard InChI:  InChI=1S/C16H13FN2/c17-15-8-6-14(7-9-15)16-10-18-12-19(16)11-13-4-2-1-3-5-13/h1-10,12H,11H2

Standard InChI Key:  CCEMJHZFOXFEDJ-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: 252.29

Molecular Weight (Monoisotopic): 252.1063

AlogP: 3.74

#Rotatable Bonds: 3

Polar Surface Area: 17.82

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.17

CX LogP: 3.51

CX LogD: 3.49

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.69

Np Likeness Score: -1.25

References

1. Rashamuse TJ, Harrison AT, Mosebi S, van Vuuren S, Coyanis EM, Bode ML..  (2020)  Design, synthesis and biological evaluation of imidazole and oxazole fragments as HIV-1 integrase-LEDGF/p75 disruptors and inhibitors of microbial pathogens.,  28  (1): [PMID:31753802] [10.1016/j.bmc.2019.115210]

Source

Source(1):

• Scientific Literature