ID: ALA5282238

Max Phase: Preclinical

Molecular Formula: C18H19N3O2S

Molecular Weight: 341.44

Representations

Canonical SMILES:  CN(C)CCNC(=O)c1cc(Oc2cccs2)nc2ccccc12

Standard InChI:  InChI=1S/C18H19N3O2S/c1-21(2)10-9-19-18(22)14-12-16(23-17-8-5-11-24-17)20-15-7-4-3-6-13(14)15/h3-8,11-12H,9-10H2,1-2H3,(H,19,22)

Standard InChI Key:  AJEQGCOWBWIXCI-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: 341.44

Molecular Weight (Monoisotopic): 341.1198

AlogP: 3.38

#Rotatable Bonds: 6

Polar Surface Area: 54.46

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.51

CX LogP: 3.27

CX LogD: 2.13

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.75

Np Likeness Score: -1.57

References

1. Kaur R, Kumar K..  (2021)  Synthetic and medicinal perspective of quinolines as antiviral agents.,  215  [PMID:33609889] [10.1016/j.ejmech.2021.113220]

Source

Source(1):

• Scientific Literature