ID: ALA4067748

Max Phase: Preclinical

Molecular Formula: C16H7F6N3O3

Molecular Weight: 403.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1ccc(-c2ncncc2-c2ccc(C(F)(F)F)cc2C(F)(F)F)o1

Standard InChI:  InChI=1S/C16H7F6N3O3/c17-15(18,19)8-1-2-9(11(5-8)16(20,21)22)10-6-23-7-24-14(10)12-3-4-13(28-12)25(26)27/h1-7H

Standard InChI Key:  GKJQBJIRGWMITA-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 403.24

Molecular Weight (Monoisotopic): 403.0392

AlogP: 5.35

#Rotatable Bonds: 3

Polar Surface Area: 82.06

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.22

CX LogP: 4.58

CX LogD: 4.58

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.33

Np Likeness Score: -1.14

References

1. Verbitskiy EV, Baskakova SA, Gerasimova NA, Evstigneeva NP, Zil'berberg NV, Kungurov NV, Kravchenko MA, Skornyakov SN, Pervova MG, Rusinov GL, Chupakhin ON, Charushin VN..  (2017)  Synthesis and biological evaluation of novel 5-aryl-4-(5-nitrofuran-2-yl)-pyrimidines as potential anti-bacterial agents.,  27  (13): [PMID:28512023] [10.1016/j.bmcl.2017.05.013]

Source

Source(1):

• Scientific Literature