ID: ALA4446312

Max Phase: Preclinical

Molecular Formula: C28H18FN5O

Molecular Weight: 459.48

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(c1cccnc1)n1c(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc2ccccc21

Standard InChI:  InChI=1S/C28H18FN5O/c29-21-14-12-19(13-15-21)26-23(18-33(32-26)22-8-2-1-3-9-22)27-31-24-10-4-5-11-25(24)34(27)28(35)20-7-6-16-30-17-20/h1-18H

Standard InChI Key:  NHFKFDFBAAUKLM-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: 459.48

Molecular Weight (Monoisotopic): 459.1495

AlogP: 5.78

#Rotatable Bonds: 4

Polar Surface Area: 65.60

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.41

CX LogP: 5.50

CX LogD: 5.50

Aromatic Rings: 6

Heavy Atoms: 35

QED Weighted: 0.34

Np Likeness Score: -1.51

References

1. Wang YT, Shi TQ, Fu J, Zhu HL..  (2019)  Discovery of novel bacterial FabH inhibitors (Pyrazol-Benzimidazole amide derivatives): Design, synthesis, bioassay, molecular docking and crystal structure determination.,  171  [PMID:30925337] [10.1016/j.ejmech.2019.03.026]

Source

Source(1):

• Scientific Literature