ID: ALA5289669

Max Phase: Preclinical

Molecular Formula: C14H15N3O4

Molecular Weight: 289.29

Representations

Canonical SMILES:  CCCCNC(=O)c1cc([N+](=O)[O-])c2cccnc2c1O

Standard InChI:  InChI=1S/C14H15N3O4/c1-2-3-6-16-14(19)10-8-11(17(20)21)9-5-4-7-15-12(9)13(10)18/h4-5,7-8,18H,2-3,6H2,1H3,(H,16,19)

Standard InChI Key:  YWKLJGGKYFWHPG-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 289.29

Molecular Weight (Monoisotopic): 289.1063

AlogP: 2.38

#Rotatable Bonds: 5

Polar Surface Area: 105.36

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.86

CX Basic pKa: 0.69

CX LogP: 2.82

CX LogD: 1.39

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.50

Np Likeness Score: -1.20

References

1. Van de Walle T, Cools L, Mangelinckx S, D'hooghe M..  (2021)  Recent contributions of quinolines to antimalarial and anticancer drug discovery research.,  226  [PMID:34655985] [10.1016/j.ejmech.2021.113865]

Source

Source(1):

• Scientific Literature