ID: ALA2409270

Max Phase: Preclinical

Molecular Formula: C22H23ClI2N2O

Molecular Weight: 620.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc2c(I)cc(I)c(OCC(C)CCNCc3ccc(Cl)cc3)c2n1

Standard InChI:  InChI=1S/C22H23ClI2N2O/c1-14(9-10-26-12-16-4-6-17(23)7-5-16)13-28-22-20(25)11-19(24)18-8-3-15(2)27-21(18)22/h3-8,11,14,26H,9-10,12-13H2,1-2H3

Standard InChI Key:  LWKSUSYOIDUWAO-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: 620.70

Molecular Weight (Monoisotopic): 619.9588

AlogP: 6.60

#Rotatable Bonds: 8

Polar Surface Area: 34.15

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.52

CX LogP: 6.87

CX LogD: 4.78

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.23

Np Likeness Score: -0.62

References

1. Vandekerckhove S, Tran HG, Desmet T, D'hooghe M..  (2013)  Evaluation of (4-aminobutyloxy)quinolines as a novel class of antifungal agents.,  23  (16): [PMID:23838261] [10.1016/j.bmcl.2013.06.014]

Source

Source(1):

• Scientific Literature