ID: ALA5283879

Max Phase: Preclinical

Molecular Formula: C25H22FN5

Molecular Weight: 411.48

Representations

Canonical SMILES:  Fc1ccccc1-c1cn2ccnc2c(-c2ccc3ncn(C4CCCCC4)c3c2)n1

Standard InChI:  InChI=1S/C25H22FN5/c26-20-9-5-4-8-19(20)22-15-30-13-12-27-25(30)24(29-22)17-10-11-21-23(14-17)31(16-28-21)18-6-2-1-3-7-18/h4-5,8-16,18H,1-3,6-7H2

Standard InChI Key:  HBLNBLOSVKOCHO-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: 411.48

Molecular Weight (Monoisotopic): 411.1859

AlogP: 6.06

#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: 5.02

CX LogP: 5.06

CX LogD: 5.06

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.36

Np Likeness Score: -1.37

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