ID: ALA2314408

Max Phase: Preclinical

Molecular Formula: C21H23ClN2O

Molecular Weight: 354.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(CCNCc1ccc(Cl)cc1)COc1cccc2ncccc12

Standard InChI:  InChI=1S/C21H23ClN2O/c1-16(11-13-23-14-17-7-9-18(22)10-8-17)15-25-21-6-2-5-20-19(21)4-3-12-24-20/h2-10,12,16,23H,11,13-15H2,1H3

Standard InChI Key:  CLUIYPQONMQFOB-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: 354.88

Molecular Weight (Monoisotopic): 354.1499

AlogP: 5.08

#Rotatable Bonds: 8

Polar Surface Area: 34.15

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.52

CX LogP: 4.88

CX LogD: 2.79

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.57

Np Likeness Score: -0.79

References

1. Vandekerckhove S, Müller C, Vogt D, Lategan C, Smith PJ, Chibale K, De Kimpe N, D'hooghe M..  (2013)  Synthesis and antiplasmodial evaluation of novel (4-aminobutyloxy)quinolines.,  23  (1): [PMID:23195733] [10.1016/j.bmcl.2012.10.094]

2. 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