ID: ALA4877093

Max Phase: Preclinical

Molecular Formula: C22H22N4

Molecular Weight: 342.45

Molecule Type: Unknown

Representations

Canonical SMILES:  N=C(N)c1ccc(Cc2ccc(Cc3cccc(C(=N)N)c3)cc2)cc1

Standard InChI:  InChI=1S/C22H22N4/c23-21(24)19-10-8-17(9-11-19)12-15-4-6-16(7-5-15)13-18-2-1-3-20(14-18)22(25)26/h1-11,14H,12-13H2,(H3,23,24)(H3,25,26)

Standard InChI Key:  UBTPOBFEOQPOPS-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: 342.45

Molecular Weight (Monoisotopic): 342.1844

AlogP: 3.44

#Rotatable Bonds: 6

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: 11.91

CX LogP: 4.00

CX LogD: -0.82

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.41

Np Likeness Score: -0.12

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