ID: ALA5170119

Max Phase: Preclinical

Molecular Formula: C28H31FN4O3S

Molecular Weight: 522.65

Representations

Canonical SMILES:  CN1CCN(CCCOc2ccc3nc(SCc4cccc(F)c4)n(Cc4ccco4)c(=O)c3c2)CC1

Standard InChI:  InChI=1S/C28H31FN4O3S/c1-31-11-13-32(14-12-31)10-4-16-35-23-8-9-26-25(18-23)27(34)33(19-24-7-3-15-36-24)28(30-26)37-20-21-5-2-6-22(29)17-21/h2-3,5-9,15,17-18H,4,10-14,16,19-20H2,1H3

Standard InChI Key:  BRNIHNHOHWGSAF-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: 522.65

Molecular Weight (Monoisotopic): 522.2101

AlogP: 4.49

#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: 4.69

CX LogD: 3.93

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.17

Np Likeness Score: -2.18

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