N-Ethyl-1,5-bis(4-amidinophenoxy)-3-azapentane trihydrochloride

ID: ALA4286166

Chembl Id: CHEMBL4286166

PubChem CID: 145992643

Max Phase: Preclinical

Molecular Formula: C20H30Cl3N5O2

Molecular Weight: 369.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CCOc1ccc(C(=N)N)cc1)CCOc1ccc(C(=N)N)cc1.Cl.Cl.Cl

Standard InChI:  InChI=1S/C20H27N5O2.3ClH/c1-2-25(11-13-26-17-7-3-15(4-8-17)19(21)22)12-14-27-18-9-5-16(6-10-18)20(23)24;;;/h3-10H,2,11-14H2,1H3,(H3,21,22)(H3,23,24);3*1H

Standard InChI Key:  BCXRSMOFPJZHHM-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

Calculated Properties

Molecular Weight: 369.47

Molecular Weight (Monoisotopic): 369.2165

AlogP: 2.03

#Rotatable Bonds: 11

Polar Surface Area: 121.44

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 12.12

CX LogP: 1.68

CX LogD: -4.52

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.36

Np Likeness Score: -0.58

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