ID: ALA4587004

Max Phase: Preclinical

Molecular Formula: C30H20F3N5O

Molecular Weight: 523.52

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cncc(C(=O)n2c(-c3cn(-c4ccccc4)nc3-c3ccc(C(F)(F)F)cc3)nc3ccccc32)c1

Standard InChI:  InChI=1S/C30H20F3N5O/c1-19-15-21(17-34-16-19)29(39)38-26-10-6-5-9-25(26)35-28(38)24-18-37(23-7-3-2-4-8-23)36-27(24)20-11-13-22(14-12-20)30(31,32)33/h2-18H,1H3

Standard InChI Key:  QZMXAYFUSIDBCA-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: 523.52

Molecular Weight (Monoisotopic): 523.1620

AlogP: 6.97

#Rotatable Bonds: 4

Polar Surface Area: 65.60

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 3.89

CX LogP: 6.75

CX LogD: 6.75

Aromatic Rings: 6

Heavy Atoms: 39

QED Weighted: 0.25

Np Likeness Score: -1.39

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