ID: ALA5203653

Max Phase: Preclinical

Molecular Formula: C28H32N4O3S

Molecular Weight: 504.66

Representations

Canonical SMILES:  CN1CCN(CCCOc2ccc3nc(SCc4ccccc4)n(Cc4ccco4)c(=O)c3c2)CC1

Standard InChI:  InChI=1S/C28H32N4O3S/c1-30-13-15-31(16-14-30)12-6-18-34-23-10-11-26-25(19-23)27(33)32(20-24-9-5-17-35-24)28(29-26)36-21-22-7-3-2-4-8-22/h2-5,7-11,17,19H,6,12-16,18,20-21H2,1H3

Standard InChI Key:  GUIWRWXDBOBHKG-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: 504.66

Molecular Weight (Monoisotopic): 504.2195

AlogP: 4.35

#Rotatable Bonds: 10

Polar Surface Area: 63.74

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.07

CX LogP: 4.54

CX LogD: 3.79

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.18

Np Likeness Score: -1.89

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