N1,N5-Dimethyl-N1,N5-bis(4-amidinophenyl)pentanediamide dihydrochloride

ID: ALA4279583

Chembl Id: CHEMBL4279583

PubChem CID: 145979872

Max Phase: Preclinical

Molecular Formula: C21H28Cl2N6O2

Molecular Weight: 394.48

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H26N6O2.2ClH/c1-26(16-10-6-14(7-11-16)20(22)23)18(28)4-3-5-19(29)27(2)17-12-8-15(9-13-17)21(24)25;;/h6-13H,3-5H2,1-2H3,(H3,22,23)(H3,24,25);2*1H

Standard InChI Key:  DKEUJYDTLYVDOX-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: 394.48

Molecular Weight (Monoisotopic): 394.2117

AlogP: 2.05

#Rotatable Bonds: 8

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: 0.48

CX LogD: -4.33

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.40

Np Likeness Score: -0.57

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