1,5-Bis(4-amidino-2,6-dimethylphenoxy)-3-oxapentane dihydrochloride

ID: ALA4278923

Chembl Id: CHEMBL4278923

PubChem CID: 145981650

Max Phase: Preclinical

Molecular Formula: C22H32Cl2N4O3

Molecular Weight: 398.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C(=N)N)cc(C)c1OCCOCCOc1c(C)cc(C(=N)N)cc1C.Cl.Cl

Standard InChI:  InChI=1S/C22H30N4O3.2ClH/c1-13-9-17(21(23)24)10-14(2)19(13)28-7-5-27-6-8-29-20-15(3)11-18(22(25)26)12-16(20)4;;/h9-12H,5-8H2,1-4H3,(H3,23,24)(H3,25,26);2*1H

Standard InChI Key:  NIXUTQNECGKWQC-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: 398.51

Molecular Weight (Monoisotopic): 398.2318

AlogP: 2.96

#Rotatable Bonds: 10

Polar Surface Area: 127.43

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: 12.35

CX LogP: 3.31

CX LogD: -1.52

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.28

Np Likeness Score: -0.26

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