6-fluoro-N-(4-(4-fluorophenoxy)phenethyl)quinazolin-4-amine

ID: ALA5279821

Chembl Id: CHEMBL5279821

Max Phase: Preclinical

Molecular Formula: C22H17F2N3O

Molecular Weight: 377.39

Names and Identifiers

Canonical SMILES:  Fc1ccc(Oc2ccc(CCNc3ncnc4ccc(F)cc34)cc2)cc1

Standard InChI:  InChI=1S/C22H17F2N3O/c23-16-3-8-19(9-4-16)28-18-6-1-15(2-7-18)11-12-25-22-20-13-17(24)5-10-21(20)26-14-27-22/h1-10,13-14H,11-12H2,(H,25,26,27)

Standard InChI Key:  MKMWPAFOYDFKKO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5279821

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 377.39

Molecular Weight (Monoisotopic): 377.1340

AlogP: 5.35

#Rotatable Bonds: 6

Polar Surface Area: 47.04

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.99

CX LogP: 5.29

CX LogD: 5.29

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.49

Np Likeness Score: -1.11

References

1. Elsocht M, Giron P, De Grève J, Ballet S..  (2023)  Second generation Spautin-1 analogues targeting EGFR-mutant non-small cell lung cancer cells.,  79  [PMID:36410591] [10.1016/j.bmcl.2022.129066]

Source

Source(1):

• Scientific Literature