ID: ALA4289598

Max Phase: Preclinical

Molecular Formula: C28H37Cl2N5O4S

Molecular Weight: 537.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C(=N)N)cc(C)c1OCCN(CCOc1c(C)cc(C(=N)N)cc1C)S(=O)(=O)c1ccccc1.Cl.Cl

Standard InChI:  InChI=1S/C28H35N5O4S.2ClH/c1-18-14-22(27(29)30)15-19(2)25(18)36-12-10-33(38(34,35)24-8-6-5-7-9-24)11-13-37-26-20(3)16-23(28(31)32)17-21(26)4;;/h5-9,14-17H,10-13H2,1-4H3,(H3,29,30)(H3,31,32);2*1H

Standard InChI Key:  IBRMTXWEHIFQON-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

Properties

Molecular Weight: 537.69

Molecular Weight (Monoisotopic): 537.2410

AlogP: 3.64

#Rotatable Bonds: 12

Polar Surface Area: 155.58

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 12.35

CX LogP: 4.21

CX LogD: -0.62

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.20

Np Likeness Score: -0.73

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