ID: ALA5192448

Max Phase: Preclinical

Molecular Formula: C28H31N3O4S

Molecular Weight: 505.64

Representations

Canonical SMILES:  O=c1c2cc(OCCCN3CCC(O)CC3)ccc2nc(SCc2ccccc2)n1Cc1ccco1

Standard InChI:  InChI=1S/C28H31N3O4S/c32-22-11-14-30(15-12-22)13-5-17-34-23-9-10-26-25(18-23)27(33)31(19-24-8-4-16-35-24)28(29-26)36-20-21-6-2-1-3-7-21/h1-4,6-10,16,18,22,32H,5,11-15,17,19-20H2

Standard InChI Key:  AMQZSRXYOQVOBF-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: 505.64

Molecular Weight (Monoisotopic): 505.2035

AlogP: 4.56

#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: 4.02

CX LogD: 2.79

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.19

Np Likeness Score: -1.67

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