ID: ALA4867511

Max Phase: Preclinical

Molecular Formula: C20H20N4O

Molecular Weight: 332.41

Molecule Type: Unknown

Representations

Canonical SMILES:  N=C(N)c1ccc(Cc2ccc(Cc3ccc(C(=N)N)cc3)o2)cc1

Standard InChI:  InChI=1S/C20H20N4O/c21-19(22)15-5-1-13(2-6-15)11-17-9-10-18(25-17)12-14-3-7-16(8-4-14)20(23)24/h1-10H,11-12H2,(H3,21,22)(H3,23,24)

Standard InChI Key:  BCBILJVFWPXHNR-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: 332.41

Molecular Weight (Monoisotopic): 332.1637

AlogP: 3.03

#Rotatable Bonds: 6

Polar Surface Area: 112.88

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: 11.85

CX LogP: 2.67

CX LogD: -2.15

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.41

Np Likeness Score: 0.06

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