1,5-Bis[(4-amidino-2-aminophenyl)amino]-3-oxapentane tetrahydrochloride

ID: ALA4295173

Chembl Id: CHEMBL4295173

PubChem CID: 145993915

Max Phase: Preclinical

Molecular Formula: C18H30Cl4N8O

Molecular Weight: 370.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Cl.Cl.Cl.N=C(N)c1ccc(NCCOCCNc2ccc(C(=N)N)cc2N)c(N)c1

Standard InChI:  InChI=1S/C18H26N8O.4ClH/c19-13-9-11(17(21)22)1-3-15(13)25-5-7-27-8-6-26-16-4-2-12(18(23)24)10-14(16)20;;;;/h1-4,9-10,25-26H,5-8,19-20H2,(H3,21,22)(H3,23,24);4*1H

Standard InChI Key:  BEDCOQBWKOGXPG-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: 370.46

Molecular Weight (Monoisotopic): 370.2230

AlogP: 0.96

#Rotatable Bonds: 10

Polar Surface Area: 185.07

Molecular Species: BASE

HBA: 7

HBD: 8

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 13.03

CX LogP: -1.14

CX LogD: -5.97

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.13

Np Likeness Score: -0.60

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