ID: ALA4542308

Max Phase: Preclinical

Molecular Formula: C24H21N3O5

Molecular Weight: 431.45

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccccc1NC(=O)COc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1OC

Standard InChI:  InChI=1S/C24H21N3O5/c1-30-19-10-6-5-9-18(19)25-22(28)14-32-20-12-11-15(13-21(20)31-2)23-26-17-8-4-3-7-16(17)24(29)27-23/h3-13H,14H2,1-2H3,(H,25,28)(H,26,27,29)

Standard InChI Key:  XXSREMXIMKCNHF-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: 431.45

Molecular Weight (Monoisotopic): 431.1481

AlogP: 3.62

#Rotatable Bonds: 7

Polar Surface Area: 102.54

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.96

CX Basic pKa: 4.07

CX LogP: 3.07

CX LogD: 2.98

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.46

Np Likeness Score: -1.23

References

1. Sonawane V, Mohd Siddique MU, Jadav SS, Sinha BN, Jayaprakash V, Chaudhuri B..  (2019)  Cink4T, a quinazolinone-based dual inhibitor of Cdk4 and tubulin polymerization, identified via ligand-based virtual screening, for efficient anticancer therapy.,  165  [PMID:30665142] [10.1016/j.ejmech.2019.01.011]

Source

Source(1):

• Scientific Literature