N1,N6-Dimethyl-N1,N6-bis(4-amidinophenyl)hexanediamide dihydrochloride

ID: ALA4293637

Chembl Id: CHEMBL4293637

PubChem CID: 145989672

Max Phase: Preclinical

Molecular Formula: C22H30Cl2N6O2

Molecular Weight: 408.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C(=O)CCCCC(=O)N(C)c1ccc(C(=N)N)cc1)c1ccc(C(=N)N)cc1.Cl.Cl

Standard InChI:  InChI=1S/C22H28N6O2.2ClH/c1-27(17-11-7-15(8-12-17)21(23)24)19(29)5-3-4-6-20(30)28(2)18-13-9-16(10-14-18)22(25)26;;/h7-14H,3-6H2,1-2H3,(H3,23,24)(H3,25,26);2*1H

Standard InChI Key:  UBVWBIIRSDRMTF-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: 408.51

Molecular Weight (Monoisotopic): 408.2274

AlogP: 2.44

#Rotatable Bonds: 9

Polar Surface Area: 140.36

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 11.79

CX LogP: 0.93

CX LogD: -3.88

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.29

Np Likeness Score: -0.52

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