ID: ALA5283295

Max Phase: Preclinical

Molecular Formula: C23H21N5S

Molecular Weight: 399.52

Representations

Canonical SMILES:  c1cn2cc(-c3ccsc3)nc(-c3ccc4ncn(C5CCCCC5)c4c3)c2n1

Standard InChI:  InChI=1S/C23H21N5S/c1-2-4-18(5-3-1)28-15-25-19-7-6-16(12-21(19)28)22-23-24-9-10-27(23)13-20(26-22)17-8-11-29-14-17/h6-15,18H,1-5H2

Standard InChI Key:  RQCQWKXOJZMODH-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: 399.52

Molecular Weight (Monoisotopic): 399.1518

AlogP: 5.98

#Rotatable Bonds: 3

Polar Surface Area: 48.01

Molecular Species: NEUTRAL

HBA: 6

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: 4.70

CX LogD: 4.70

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.37

Np Likeness Score: -1.73

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