ID: ALA4463666

Max Phase: Preclinical

Molecular Formula: C29H21N5O

Molecular Weight: 455.52

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3n2C(=O)c2cccnc2)cc1

Standard InChI:  InChI=1S/C29H21N5O/c1-20-13-15-21(16-14-20)27-24(19-33(32-27)23-9-3-2-4-10-23)28-31-25-11-5-6-12-26(25)34(28)29(35)22-8-7-17-30-18-22/h2-19H,1H3

Standard InChI Key:  KFROTPDWTSJRSO-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: 455.52

Molecular Weight (Monoisotopic): 455.1746

AlogP: 5.95

#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: 5.87

CX LogD: 5.87

Aromatic Rings: 6

Heavy Atoms: 35

QED Weighted: 0.33

Np Likeness Score: -1.37

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