ID: ALA4294069

Max Phase: Preclinical

Molecular Formula: C21H28Br2Cl2N4O4

Molecular Weight: 558.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C(=N)N)cc(Br)c1OCCCCCOc1c(Br)cc(C(=N)N)cc1OC.Cl.Cl

Standard InChI:  InChI=1S/C21H26Br2N4O4.2ClH/c1-28-16-10-12(20(24)25)8-14(22)18(16)30-6-4-3-5-7-31-19-15(23)9-13(21(26)27)11-17(19)29-2;;/h8-11H,3-7H2,1-2H3,(H3,24,25)(H3,26,27);2*1H

Standard InChI Key:  VEPXBNVPQCXJGJ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 558.27

Molecular Weight (Monoisotopic): 556.0321

AlogP: 4.43

#Rotatable Bonds: 12

Polar Surface Area: 136.66

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 11.48

CX LogP: 3.54

CX LogD: -1.25

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.17

Np Likeness Score: -0.02

References

1. Maciejewska D, Żabiński J, Rezler M, Kaźmierczak P, Collins MS, Ficker L, Cushion MT..  (2017)  Development of highly active anti-Pneumocystis bisbenzamidines: insight into the influence of selected substituents on the in vitro activity.,  8  (10): [PMID:30108719] [10.1039/C7MD00445A]

Source

Source(1):

• Scientific Literature