N-(1,3-benzodioxol-5-yl)-2-[(E)-2-(2-methoxyphenyl)vinyl]quinazolin-4-amine

ID: ALA4476482

Chembl Id: CHEMBL4476482

PubChem CID: 155538413

Max Phase: Preclinical

Molecular Formula: C24H19N3O3

Molecular Weight: 397.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1/C=C/c1nc(Nc2ccc3c(c2)OCO3)c2ccccc2n1

Standard InChI:  InChI=1S/C24H19N3O3/c1-28-20-9-5-2-6-16(20)10-13-23-26-19-8-4-3-7-18(19)24(27-23)25-17-11-12-21-22(14-17)30-15-29-21/h2-14H,15H2,1H3,(H,25,26,27)/b13-10+

Standard InChI Key:  OVDBDNFZYMESOZ-JLHYYAGUSA-N

Alternative Forms

1. Parent:

   

   ALA4476482

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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

Calculated Properties

Molecular Weight: 397.43

Molecular Weight (Monoisotopic): 397.1426

AlogP: 5.28

#Rotatable Bonds: 5

Polar Surface Area: 65.50

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.23

CX LogP: 5.96

CX LogD: 5.96

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.49

Np Likeness Score: -0.78

References

1. Mularski J, Malarz K, Pacholczyk M, Musiol R..  (2019)  The p53 stabilizing agent CP-31398 and multi-kinase inhibitors. Designing, synthesizing and screening of styrylquinazoline series.,  163  [PMID:30562697] [10.1016/j.ejmech.2018.12.012]

Source

Source(1):

• Scientific Literature