ID: ALA4877581

Max Phase: Preclinical

Molecular Formula: C18H16N2O5

Molecular Weight: 340.34

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(C(=O)c2nc3ccccc3c(=O)[nH]2)cc(OC)c1OC

Standard InChI:  InChI=1S/C18H16N2O5/c1-23-13-8-10(9-14(24-2)16(13)25-3)15(21)17-19-12-7-5-4-6-11(12)18(22)20-17/h4-9H,1-3H3,(H,19,20,22)

Standard InChI Key:  WKVIALFFWANUDX-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 340.34

Molecular Weight (Monoisotopic): 340.1059

AlogP: 2.18

#Rotatable Bonds: 5

Polar Surface Area: 90.51

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.83

CX Basic pKa: 2.04

CX LogP: 2.01

CX LogD: 1.90

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: -0.22

References

1. Wang CJ, Guo X, Zhai RQ, Sun C, Xiao G, Chen J, Wei MY, Shao CL, Gu Y..  (2021)  Discovery of penipanoid C-inspired 2-(3,4,5-trimethoxybenzoyl)quinazolin-4(3H)-one derivatives as potential anticancer agents by inhibiting cell proliferation and inducing apoptosis in hepatocellular carcinoma cells.,  224  [PMID:34237623] [10.1016/j.ejmech.2021.113671]

Source

Source(1):

• Scientific Literature