ID: ALA4537282

Max Phase: Preclinical

Molecular Formula: C30H23N5O

Molecular Weight: 469.55

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3n2C(=O)c2cncc(C)c2)cc1

Standard InChI:  InChI=1S/C30H23N5O/c1-20-12-14-22(15-13-20)28-25(19-34(33-28)24-8-4-3-5-9-24)29-32-26-10-6-7-11-27(26)35(29)30(36)23-16-21(2)17-31-18-23/h3-19H,1-2H3

Standard InChI Key:  MILVSILQLIXPJK-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: 469.55

Molecular Weight (Monoisotopic): 469.1903

AlogP: 6.26

#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: 3.89

CX LogP: 6.39

CX LogD: 6.39

Aromatic Rings: 6

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: -1.29

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