ID: ALA5198551

Max Phase: Preclinical

Molecular Formula: C26H23N5O4S

Molecular Weight: 501.57

Representations

Canonical SMILES:  Nc1nccc(OCCOc2ccc3nc(SCc4ccccc4)n(Cc4ccco4)c(=O)c3c2)n1

Standard InChI:  InChI=1S/C26H23N5O4S/c27-25-28-11-10-23(30-25)35-14-13-34-19-8-9-22-21(15-19)24(32)31(16-20-7-4-12-33-20)26(29-22)36-17-18-5-2-1-3-6-18/h1-12,15H,13-14,16-17H2,(H2,27,28,30)

Standard InChI Key:  VMFAHEUPVBYSNP-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: 501.57

Molecular Weight (Monoisotopic): 501.1471

AlogP: 4.16

#Rotatable Bonds: 10

Polar Surface Area: 118.29

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.01

CX LogP: 4.78

CX LogD: 4.78

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.17

Np Likeness Score: -1.77

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