ID: ALA4877388

Max Phase: Preclinical

Molecular Formula: C20H19N5

Molecular Weight: 329.41

Molecule Type: Unknown

Representations

Canonical SMILES:  N=C(N)c1ccc(Cc2ccc(-c3ccc(C(=N)N)cc3)nc2)cc1

Standard InChI:  InChI=1S/C20H19N5/c21-19(22)16-4-1-13(2-5-16)11-14-3-10-18(25-12-14)15-6-8-17(9-7-15)20(23)24/h1-10,12H,11H2,(H3,21,22)(H3,23,24)

Standard InChI Key:  WOUODVOPWIVMDB-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: 329.41

Molecular Weight (Monoisotopic): 329.1640

AlogP: 2.91

#Rotatable Bonds: 5

Polar Surface Area: 112.63

Molecular Species: BASE

HBA: 3

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 11.79

CX LogP: 2.72

CX LogD: -2.09

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.43

Np Likeness Score: -0.35

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