ID: ALA4561548

Max Phase: Preclinical

Molecular Formula: C23H25N3O4

Molecular Weight: 407.47

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1OCC(=O)NC1CCCCC1

Standard InChI:  InChI=1S/C23H25N3O4/c1-29-19-12-11-15(22-25-18-10-6-5-9-17(18)23(28)26-22)13-20(19)30-14-21(27)24-16-7-3-2-4-8-16/h5-6,9-13,16H,2-4,7-8,14H2,1H3,(H,24,27)(H,25,26,28)

Standard InChI Key:  VAWMVQAKEDXTNH-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: 407.47

Molecular Weight (Monoisotopic): 407.1845

AlogP: 3.43

#Rotatable Bonds: 6

Polar Surface Area: 93.31

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.96

CX Basic pKa: 4.07

CX LogP: 3.01

CX LogD: 2.92

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.65

Np Likeness Score: -1.05

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