ID: ALA5272713

Max Phase: Preclinical

Molecular Formula: C27H21N5

Molecular Weight: 415.50

Representations

Canonical SMILES:  Cc1cccc(-c2cn3ccnc3c(-c3ccc4ncn(Cc5ccccc5)c4c3)n2)c1

Standard InChI:  InChI=1S/C27H21N5/c1-19-6-5-9-21(14-19)24-17-31-13-12-28-27(31)26(30-24)22-10-11-23-25(15-22)32(18-29-23)16-20-7-3-2-4-8-20/h2-15,17-18H,16H2,1H3

Standard InChI Key:  ZOPDHYGZNGBTAR-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: 415.50

Molecular Weight (Monoisotopic): 415.1797

AlogP: 5.77

#Rotatable Bonds: 4

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: 5.00

CX LogP: 5.36

CX LogD: 5.35

Aromatic Rings: 6

Heavy Atoms: 32

QED Weighted: 0.37

Np Likeness Score: -1.64

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