ID: ALA5173603

Max Phase: Preclinical

Molecular Formula: C28H30FN3O4S

Molecular Weight: 523.63

Representations

Canonical SMILES:  O=c1c2cc(OCCCN3CCC(O)CC3)ccc2nc(SCc2ccc(F)cc2)n1Cc1ccco1

Standard InChI:  InChI=1S/C28H30FN3O4S/c29-21-6-4-20(5-7-21)19-37-28-30-26-9-8-23(35-16-2-12-31-13-10-22(33)11-14-31)17-25(26)27(34)32(28)18-24-3-1-15-36-24/h1,3-9,15,17,22,33H,2,10-14,16,18-19H2

Standard InChI Key:  VDQCSAZXQJRDLG-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: 523.63

Molecular Weight (Monoisotopic): 523.1941

AlogP: 4.69

#Rotatable Bonds: 10

Polar Surface Area: 80.73

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.60

CX LogP: 4.16

CX LogD: 2.93

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.18

Np Likeness Score: -1.84

References

1. Qiu J, Zhou Q, Zou Y, Li S, Yang L, Chen W, Gao J, Gu X..  (2022)  Design and synthesis of novel quinazolinone derivatives as anti-HBV agents with TLR8 agonist effect.,  231  [PMID:35123297] [10.1016/j.ejmech.2022.114159]

Source

Source(1):

• Scientific Literature