ID: ALA5197371

Max Phase: Preclinical

Molecular Formula: C29H33N5O3S

Molecular Weight: 531.68

Representations

Canonical SMILES:  Nc1nccc(OCCCOc2ccc3nc(SCc4ccccc4)n(CC4CCCCC4)c(=O)c3c2)n1

Standard InChI:  InChI=1S/C29H33N5O3S/c30-28-31-15-14-26(33-28)37-17-7-16-36-23-12-13-25-24(18-23)27(35)34(19-21-8-3-1-4-9-21)29(32-25)38-20-22-10-5-2-6-11-22/h2,5-6,10-15,18,21H,1,3-4,7-9,16-17,19-20H2,(H2,30,31,33)

Standard InChI Key:  FNMPYUWHNZORFU-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: 531.68

Molecular Weight (Monoisotopic): 531.2304

AlogP: 5.49

#Rotatable Bonds: 11

Polar Surface Area: 105.15

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 5.13

CX LogP: 6.17

CX LogD: 6.17

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.15

Np Likeness Score: -1.36

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