N-(3-(tert-Butyl)phenyl)-2-phenylquinazolin-4-amine

ID: ALA4458072

Chembl Id: CHEMBL4458072

PubChem CID: 155526594

Max Phase: Preclinical

Molecular Formula: C24H23N3

Molecular Weight: 353.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1cccc(Nc2nc(-c3ccccc3)nc3ccccc23)c1

Standard InChI:  InChI=1S/C24H23N3/c1-24(2,3)18-12-9-13-19(16-18)25-23-20-14-7-8-15-21(20)26-22(27-23)17-10-5-4-6-11-17/h4-16H,1-3H3,(H,25,26,27)

Standard InChI Key:  YSNUUAYHDXLGOA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4458072

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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: 353.47

Molecular Weight (Monoisotopic): 353.1892

AlogP: 6.34

#Rotatable Bonds: 3

Polar Surface Area: 37.81

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.21

CX LogP: 7.30

CX LogD: 7.30

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.47

Np Likeness Score: -1.47

References

1. Krapf MK, Wiese M..  (2016)  Synthesis and Biological Evaluation of 4-Anilino-quinazolines and -quinolines as Inhibitors of Breast Cancer Resistance Protein (ABCG2).,  59  (11): [PMID:27148793] [10.1021/acs.jmedchem.6b00330]

2. He ZX, Zhao TQ, Gong YP, Zhang X, Ma LY, Liu HM..  (2020)  Pyrimidine: A promising scaffold for optimization to develop the inhibitors of ABC transporters.,  200  [PMID:32497962] [10.1016/j.ejmech.2020.112458]

Source

Source(1):

• Scientific Literature