ID: ALA5276917

Max Phase: Preclinical

Molecular Formula: C29H25N5

Molecular Weight: 443.55

Representations

Canonical SMILES:  c1ccc2c(-c3cn4ccnc4c(-c4ccc5ncn(C6CCCCC6)c5c4)n3)cccc2c1

Standard InChI:  InChI=1S/C29H25N5/c1-2-9-22(10-3-1)34-19-31-25-14-13-21(17-27(25)34)28-29-30-15-16-33(29)18-26(32-28)24-12-6-8-20-7-4-5-11-23(20)24/h4-8,11-19,22H,1-3,9-10H2

Standard InChI Key:  WNKYWSBQXDLKKE-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: 443.55

Molecular Weight (Monoisotopic): 443.2110

AlogP: 7.07

#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: 5.91

CX LogD: 5.91

Aromatic Rings: 6

Heavy Atoms: 34

QED Weighted: 0.29

Np Likeness Score: -1.04

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