ID: ALA4854237

Max Phase: Preclinical

Molecular Formula: C21H20N4

Molecular Weight: 328.42

Molecule Type: Unknown

Representations

Canonical SMILES:  N=C(N)c1ccc(Cc2ccc(-c3ccc(C(=N)N)cc3)cc2)cc1

Standard InChI:  InChI=1S/C21H20N4/c22-20(23)18-7-3-15(4-8-18)13-14-1-5-16(6-2-14)17-9-11-19(12-10-17)21(24)25/h1-12H,13H2,(H3,22,23)(H3,24,25)

Standard InChI Key:  FBGRERVSHICCHN-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 328.42

Molecular Weight (Monoisotopic): 328.1688

AlogP: 3.51

#Rotatable Bonds: 5

Polar Surface Area: 99.74

Molecular Species: BASE

HBA: 2

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 11.88

CX LogP: 3.55

CX LogD: -1.26

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.43

Np Likeness Score: -0.05

References

1. Arafa RK, Ismail MA, Wenzler T, Brun R, Paul A, Wilson WD, Alakhdar AA, Boykin DW..  (2021)  New antiparasitic flexible triaryl diamidines, their prodrugs and aza analogues: Synthesis, in vitro and in vivo biological evaluation, and molecular modelling studies.,  222  [PMID:34146914] [10.1016/j.ejmech.2021.113625]

Source

Source(1):

• Scientific Literature