ID: ALA3085988

Max Phase: Preclinical

Molecular Formula: C18H13FN4O3

Molecular Weight: 352.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cc([N+](=O)[O-])cc1-c1nnc(Cc2ccc(F)c3ccccc23)o1

Standard InChI:  InChI=1S/C18H13FN4O3/c1-22-10-12(23(24)25)9-16(22)18-21-20-17(26-18)8-11-6-7-15(19)14-5-3-2-4-13(11)14/h2-7,9-10H,8H2,1H3

Standard InChI Key:  KSBZJPXGFBHZNW-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: 352.33

Molecular Weight (Monoisotopic): 352.0972

AlogP: 3.87

#Rotatable Bonds: 4

Polar Surface Area: 86.99

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.23

CX LogD: 3.23

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.41

Np Likeness Score: -1.61

References

1. Rane RA, Bangalore P, Borhade SD, Khandare PK..  (2013)  Synthesis and evaluation of novel 4-nitropyrrole-based 1,3,4-oxadiazole derivatives as antimicrobial and anti-tubercular agents.,  70  [PMID:24140916] [10.1016/j.ejmech.2013.09.039]

Source

Source(1):

• Scientific Literature