ID: ALA3287149

Max Phase: Preclinical

Molecular Formula: C21H30ClN5O4

Molecular Weight: 415.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C(=N)N)ccc1OCCN(C)CCOc1ccc(C(=N)N)cc1OC.Cl

Standard InChI:  InChI=1S/C21H29N5O4.ClH/c1-26(8-10-29-16-6-4-14(20(22)23)12-18(16)27-2)9-11-30-17-7-5-15(21(24)25)13-19(17)28-3;/h4-7,12-13H,8-11H2,1-3H3,(H3,22,23)(H3,24,25);1H

Standard InChI Key:  ZACNQJARWVTCLR-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: 415.49

Molecular Weight (Monoisotopic): 415.2220

AlogP: 1.66

#Rotatable Bonds: 12

Polar Surface Area: 139.90

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 11.79

CX LogP: 1.00

CX LogD: -4.83

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.31

Np Likeness Score: -0.40

References

1. Maciejewska D, Żabiński J, Kaźmierczak P, Wójciuk K, Kruszewski M, Kruszewska H..  (2014)  In vitro screening of pentamidine analogs against bacterial and fungal strains.,  24  (13): [PMID:24830598] [10.1016/j.bmcl.2014.04.075]

Source

Source(1):

• Scientific Literature