ID: ALA5183102

Max Phase: Preclinical

Molecular Formula: C28H31FN4O3S

Molecular Weight: 522.65

Representations

Canonical SMILES:  CN1CCN(CCCOc2ccc3nc(SCc4ccc(F)cc4)n(Cc4ccco4)c(=O)c3c2)CC1

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

Standard InChI Key:  VSKGTXVXMRMRSG-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: -2.06

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