ID: ALA5270463

Max Phase: Preclinical

Molecular Formula: C16H17N3O4

Molecular Weight: 315.33

Representations

Canonical SMILES:  O=C(NC1CCCCC1)c1cc([N+](=O)[O-])c2cccnc2c1O

Standard InChI:  InChI=1S/C16H17N3O4/c20-15-12(16(21)18-10-5-2-1-3-6-10)9-13(19(22)23)11-7-4-8-17-14(11)15/h4,7-10,20H,1-3,5-6H2,(H,18,21)

Standard InChI Key:  UVXFPDZPWMJYPJ-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: 315.33

Molecular Weight (Monoisotopic): 315.1219

AlogP: 2.91

#Rotatable Bonds: 3

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: 3.29

CX LogD: 1.87

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.67

Np Likeness Score: -1.12

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