N1,N4-Dimethyl-N1,N4-bis(4-amidinophenyl)butanediamide dihydrochloride

ID: ALA4290244

Chembl Id: CHEMBL4290244

PubChem CID: 145988873

Max Phase: Preclinical

Molecular Formula: C20H26Cl2N6O2

Molecular Weight: 380.45

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H24N6O2.2ClH/c1-25(15-7-3-13(4-8-15)19(21)22)17(27)11-12-18(28)26(2)16-9-5-14(6-10-16)20(23)24;;/h3-10H,11-12H2,1-2H3,(H3,21,22)(H3,23,24);2*1H

Standard InChI Key:  XVNAMDUMGXYODC-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: 380.45

Molecular Weight (Monoisotopic): 380.1961

AlogP: 1.66

#Rotatable Bonds: 7

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: 0.04

CX LogD: -4.77

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.43

Np Likeness Score: -0.59

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