ID: ALA4469459

Max Phase: Preclinical

Molecular Formula: C29H20FN5O

Molecular Weight: 473.51

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(C(=O)n2c(-c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)nc3ccccc32)cn1

Standard InChI:  InChI=1S/C29H20FN5O/c1-19-11-12-21(17-31-19)29(36)35-26-10-6-5-9-25(26)32-28(35)24-18-34(23-7-3-2-4-8-23)33-27(24)20-13-15-22(30)16-14-20/h2-18H,1H3

Standard InChI Key:  JHEKCMNDZXOLGB-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: 473.51

Molecular Weight (Monoisotopic): 473.1652

AlogP: 6.09

#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: 4.18

CX LogP: 5.63

CX LogD: 5.63

Aromatic Rings: 6

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: -1.59

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