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

ID: ALA4284514

Chembl Id: CHEMBL4284514

PubChem CID: 145990798

Max Phase: Preclinical

Molecular Formula: C23H34Cl2N4O2

Molecular Weight: 396.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C(=N)N)cc(C)c1OCCCCCOc1c(C)cc(C(=N)N)cc1C.Cl.Cl

Standard InChI:  InChI=1S/C23H32N4O2.2ClH/c1-14-10-18(22(24)25)11-15(2)20(14)28-8-6-5-7-9-29-21-16(3)12-19(23(26)27)13-17(21)4;;/h10-13H,5-9H2,1-4H3,(H3,24,25)(H3,26,27);2*1H

Standard InChI Key:  VMHHXXJBJQNTFA-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: 396.54

Molecular Weight (Monoisotopic): 396.2525

AlogP: 4.12

#Rotatable Bonds: 10

Polar Surface Area: 118.20

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 12.35

CX LogP: 4.38

CX LogD: -0.45

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.27

Np Likeness Score: -0.06

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