ID: ALA4862097

Max Phase: Preclinical

Molecular Formula: C19H17N5O

Molecular Weight: 331.38

Molecule Type: Unknown

Representations

Canonical SMILES:  N=C(N)c1ccc(Oc2ccc(-c3ccc(C(=N)N)cc3)cn2)cc1

Standard InChI:  InChI=1S/C19H17N5O/c20-18(21)13-3-1-12(2-4-13)15-7-10-17(24-11-15)25-16-8-5-14(6-9-16)19(22)23/h1-11H,(H3,20,21)(H3,22,23)

Standard InChI Key:  ATYLQVGTTXSHRO-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: 331.38

Molecular Weight (Monoisotopic): 331.1433

AlogP: 3.11

#Rotatable Bonds: 5

Polar Surface Area: 121.86

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 11.81

CX LogP: 2.34

CX LogD: -2.47

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.42

Np Likeness Score: -0.73

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