ID: ALA5287942

Max Phase: Preclinical

Molecular Formula: C26H22F3N5

Molecular Weight: 461.49

Representations

Canonical SMILES:  FC(F)(F)c1cccc(-c2cn3ccnc3c(-c3ccc4ncn(C5CCCCC5)c4c3)n2)c1

Standard InChI:  InChI=1S/C26H22F3N5/c27-26(28,29)19-6-4-5-17(13-19)22-15-33-12-11-30-25(33)24(32-22)18-9-10-21-23(14-18)34(16-31-21)20-7-2-1-3-8-20/h4-6,9-16,20H,1-3,7-8H2

Standard InChI Key:  IMQUODVJNZHDOA-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 461.49

Molecular Weight (Monoisotopic): 461.1827

AlogP: 6.94

#Rotatable Bonds: 3

Polar Surface Area: 48.01

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.03

CX LogP: 5.80

CX LogD: 5.79

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.29

Np Likeness Score: -1.42

References

1. Singh I, Luxami V, Paul K..  (2019)  Effective synthesis of benzimidazoles-imidazo[1,2-a]pyrazine conjugates: A comparative study of mono-and bis-benzimidazoles for antitumor activity.,  180  [PMID:31344614] [10.1016/j.ejmech.2019.07.042]

Source

Source(1):

• Scientific Literature