1,5-Bis[(4-amidino-2-nitrophenyl)amino]-3-oxapentane dihydrochloride

ID: ALA4289844

Chembl Id: CHEMBL4289844

PubChem CID: 145986845

Max Phase: Preclinical

Molecular Formula: C18H24Cl2N8O5

Molecular Weight: 430.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Cl.N=C(N)c1ccc(NCCOCCNc2ccc(C(=N)N)cc2[N+](=O)[O-])c([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C18H22N8O5.2ClH/c19-17(20)11-1-3-13(15(9-11)25(27)28)23-5-7-31-8-6-24-14-4-2-12(18(21)22)10-16(14)26(29)30;;/h1-4,9-10,23-24H,5-8H2,(H3,19,20)(H3,21,22);2*1H

Standard InChI Key:  GZZGQEDJUPSMEV-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: 430.43

Molecular Weight (Monoisotopic): 430.1713

AlogP: 1.61

#Rotatable Bonds: 12

Polar Surface Area: 219.31

Molecular Species: BASE

HBA: 9

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.16

CX Basic pKa: 11.41

CX LogP: 1.69

CX LogD: -3.09

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.09

Np Likeness Score: -0.96

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